SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa: 2 curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGGAUGGGGUGUGAUAGGUG chainId: B, chainSeq: UUCCCUUUGUCAUCCUUCGCCU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa: 2 curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGGAUGGGGUGUGAUAGGUG chainId: B, chainSeq: UUCCCUUUGUCAUCCUUCGCCU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa: 2 curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGGAUGGGGUGUGAUAGGUG chainId: B, chainSeq: UUCCCUUUGUCAUCCUUCGCCU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa: 2 curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGGAUGGGGUGUGAUAGGUG chainId: B, chainSeq: UUCCCUUUGUCAUCCUUCGCCU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa: 2 curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGGAUGGGGUGUGAUAGGUG chainId: B, chainSeq: UUCCCUUUGUCAUCCUUCGCCU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa: 2 curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGGAUGGGGUGUGAUAGGUG chainId: B, chainSeq: UUCCCUUUGUCAUCCUUCGCCU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa: 2 curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGGAUGGGGUGUGAUAGGUG chainId: B, chainSeq: UUCCCUUUGUCAUCCUUCGCCU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa: 2 curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGGAUGGGGUGUGAUAGGUG chainId: B, chainSeq: UUCCCUUUGUCAUCCUUCGCCU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa: 2 curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGGAUGGGGUGUGAUAGGUG chainId: B, chainSeq: UUCCCUUUGUCAUCCUUCGCCU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/TTG4+211-5p-ed39b773/inputs/seq.fa: 2 curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ curr_seq: _UUCCCUUUGUCAUCCUUCGCCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGGAUGGGGUGUGAUAGGUG chainId: B, chainSeq: UUCCCUUUGUCAUCCUUCGCCU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -101.863857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.863857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.863857 (E_RNA) where: Base-Base interactions energy: 1.306 where: short stacking energy: 1.306 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.991 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -101.863857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.863857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.863857 (E_RNA) where: Base-Base interactions energy: 1.306 where: short stacking energy: 1.306 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.991 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -101.863857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.863857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.863857 (E_RNA) where: Base-Base interactions energy: 1.306 where: short stacking energy: 1.306 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.991 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -101.863857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.863857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.863857 (E_RNA) where: Base-Base interactions energy: 1.306 where: short stacking energy: 1.306 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.991 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -101.863857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.863857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.863857 (E_RNA) where: Base-Base interactions energy: 1.306 where: short stacking energy: 1.306 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.991 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -101.863857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.863857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.863857 (E_RNA) where: Base-Base interactions energy: 1.306 where: short stacking energy: 1.306 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.991 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -101.863857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.863857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.863857 (E_RNA) where: Base-Base interactions energy: 1.306 where: short stacking energy: 1.306 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.991 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -101.863857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.863857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.863857 (E_RNA) where: Base-Base interactions energy: 1.306 where: short stacking energy: 1.306 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.991 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -101.863857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.863857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.863857 (E_RNA) where: Base-Base interactions energy: 1.306 where: short stacking energy: 1.306 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.991 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -101.863857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.863857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.863857 (E_RNA) where: Base-Base interactions energy: 1.306 where: short stacking energy: 1.306 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.991 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -247.523965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.523965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.523965 (E_RNA) where: Base-Base interactions energy: -111.101 where: short stacking energy: -109.109 Base-Backbone interact. energy: -0.062 local terms energy: -136.360857 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -223.812378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.812378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.812378 (E_RNA) where: Base-Base interactions energy: -102.834 where: short stacking energy: -103.234 Base-Backbone interact. energy: -0.167 local terms energy: -120.811459 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -8.605 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -239.513270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.513270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.513270 (E_RNA) where: Base-Base interactions energy: -102.057 where: short stacking energy: -89.659 Base-Backbone interact. energy: -0.013 local terms energy: -137.443689 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -191.214510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.214510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.214510 (E_RNA) where: Base-Base interactions energy: -74.140 where: short stacking energy: -69.234 Base-Backbone interact. energy: -0.411 local terms energy: -116.935091 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -18.930 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: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -182.233983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.233983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.233983 (E_RNA) where: Base-Base interactions energy: -73.538 where: short stacking energy: -60.780 Base-Backbone interact. energy: -0.303 local terms energy: -108.392836 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -23.606 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -237.947240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.947240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.947240 (E_RNA) where: Base-Base interactions energy: -138.551 where: short stacking energy: -77.184 Base-Backbone interact. energy: -0.458 local terms energy: -98.937951 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -176.349977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.349977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.349977 (E_RNA) where: Base-Base interactions energy: -72.517 where: short stacking energy: -72.517 Base-Backbone interact. energy: -0.188 local terms energy: -104.344505 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -9.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -183.317706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.317706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.317706 (E_RNA) where: Base-Base interactions energy: -100.574 where: short stacking energy: -51.736 Base-Backbone interact. energy: -0.280 local terms energy: -82.463263 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: 2.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -164.133172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.133172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.133172 (E_RNA) where: Base-Base interactions energy: -82.989 where: short stacking energy: -59.612 Base-Backbone interact. energy: -0.205 local terms energy: -80.939842 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -1.580 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -141.113614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.113614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.113614 (E_RNA) where: Base-Base interactions energy: -57.144 where: short stacking energy: -56.892 Base-Backbone interact. energy: -0.007 local terms energy: -83.962861 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -272.029052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.029052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.029052 (E_RNA) where: Base-Base interactions energy: -132.110 where: short stacking energy: -113.984 Base-Backbone interact. energy: -0.187 local terms energy: -139.732211 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -258.273777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.273777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.273777 (E_RNA) where: Base-Base interactions energy: -129.280 where: short stacking energy: -96.079 Base-Backbone interact. energy: -0.880 local terms energy: -128.113163 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -215.602384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.602384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.602384 (E_RNA) where: Base-Base interactions energy: -85.581 where: short stacking energy: -75.873 Base-Backbone interact. energy: -0.586 local terms energy: -129.435586 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -213.407629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.407629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.407629 (E_RNA) where: Base-Base interactions energy: -98.096 where: short stacking energy: -82.392 Base-Backbone interact. energy: -0.260 local terms energy: -115.052127 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -230.518284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.518284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.518284 (E_RNA) where: Base-Base interactions energy: -124.783 where: short stacking energy: -93.581 Base-Backbone interact. energy: -0.477 local terms energy: -105.258645 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -285.001558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.001558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.001558 (E_RNA) where: Base-Base interactions energy: -178.465 where: short stacking energy: -83.824 Base-Backbone interact. energy: 2.414 local terms energy: -108.950323 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -160.373026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.373026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.373026 (E_RNA) where: Base-Base interactions energy: -62.866 where: short stacking energy: -61.877 Base-Backbone interact. energy: -0.748 local terms energy: -96.758991 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -199.236192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.236192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.236192 (E_RNA) where: Base-Base interactions energy: -109.892 where: short stacking energy: -50.345 Base-Backbone interact. energy: -0.324 local terms energy: -89.020152 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -141.878920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.878920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.878920 (E_RNA) where: Base-Base interactions energy: -46.207 where: short stacking energy: -46.207 Base-Backbone interact. energy: -0.517 local terms energy: -97.328262 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -15.790 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: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -130.502305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.502305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.502305 (E_RNA) where: Base-Base interactions energy: -53.975 where: short stacking energy: -40.740 Base-Backbone interact. energy: 3.952 local terms energy: -80.479712 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -275.777598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.777598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.777598 (E_RNA) where: Base-Base interactions energy: -137.570 where: short stacking energy: -90.476 Base-Backbone interact. energy: -0.494 local terms energy: -137.713782 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -269.167343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.167343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.167343 (E_RNA) where: Base-Base interactions energy: -115.242 where: short stacking energy: -115.242 Base-Backbone interact. energy: -0.232 local terms energy: -153.693919 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -269.233507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.233507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.233507 (E_RNA) where: Base-Base interactions energy: -150.600 where: short stacking energy: -96.411 Base-Backbone interact. energy: -0.529 local terms energy: -118.104543 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -18.631 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: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -201.455085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.455085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.455085 (E_RNA) where: Base-Base interactions energy: -96.014 where: short stacking energy: -82.445 Base-Backbone interact. energy: -0.148 local terms energy: -105.292564 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -328.449124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.449124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.449124 (E_RNA) where: Base-Base interactions energy: -196.818 where: short stacking energy: -96.216 Base-Backbone interact. energy: -0.551 local terms energy: -131.079772 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -195.618872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.618872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.618872 (E_RNA) where: Base-Base interactions energy: -96.077 where: short stacking energy: -63.564 Base-Backbone interact. energy: -1.230 local terms energy: -98.311610 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: 0.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -227.889970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.889970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.889970 (E_RNA) where: Base-Base interactions energy: -115.844 where: short stacking energy: -72.036 Base-Backbone interact. energy: 0.278 local terms energy: -112.324141 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -13.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -152.262834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.262834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.262834 (E_RNA) where: Base-Base interactions energy: -60.740 where: short stacking energy: -60.216 Base-Backbone interact. energy: 1.683 local terms energy: -93.312217 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -17.416 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: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -143.059929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.059929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.059929 (E_RNA) where: Base-Base interactions energy: -44.326 where: short stacking energy: -41.597 Base-Backbone interact. energy: 0.547 local terms energy: -100.221610 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: 0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -120.986623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.986623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.986623 (E_RNA) where: Base-Base interactions energy: -33.371 where: short stacking energy: -30.937 Base-Backbone interact. energy: -0.877 local terms energy: -86.738880 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: 4.889 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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -296.894704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.894704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.894704 (E_RNA) where: Base-Base interactions energy: -167.025 where: short stacking energy: -128.939 Base-Backbone interact. energy: -0.269 local terms energy: -129.600938 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -27.293 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: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -301.068307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.068307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.068307 (E_RNA) where: Base-Base interactions energy: -176.454 where: short stacking energy: -93.967 Base-Backbone interact. energy: -0.734 local terms energy: -123.880958 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -22.251 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -304.416117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.416117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.416117 (E_RNA) where: Base-Base interactions energy: -172.478 where: short stacking energy: -100.972 Base-Backbone interact. energy: -0.241 local terms energy: -131.697849 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -320.209010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.209010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.209010 (E_RNA) where: Base-Base interactions energy: -199.652 where: short stacking energy: -99.810 Base-Backbone interact. energy: -2.366 local terms energy: -118.190939 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -18.984 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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -177.686823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.686823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.686823 (E_RNA) where: Base-Base interactions energy: -75.905 where: short stacking energy: -61.657 Base-Backbone interact. energy: -1.874 local terms energy: -100.173887 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -10.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -227.928307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.928307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.928307 (E_RNA) where: Base-Base interactions energy: -120.736 where: short stacking energy: -75.482 Base-Backbone interact. energy: -0.302 local terms energy: -107.578070 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -8.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -245.820151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.820151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.820151 (E_RNA) where: Base-Base interactions energy: -141.725 where: short stacking energy: -60.478 Base-Backbone interact. energy: -0.343 local terms energy: -103.752535 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -1.944 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -141.856563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.856563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.856563 (E_RNA) where: Base-Base interactions energy: -57.152 where: short stacking energy: -43.817 Base-Backbone interact. energy: 1.951 local terms energy: -86.655434 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -146.041744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.041744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.041744 (E_RNA) where: Base-Base interactions energy: -51.887 where: short stacking energy: -38.244 Base-Backbone interact. energy: -0.264 local terms energy: -93.891225 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -147.259683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.259683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.259683 (E_RNA) where: Base-Base interactions energy: -62.699 where: short stacking energy: -54.281 Base-Backbone interact. energy: -0.687 local terms energy: -83.873685 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -15.204 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -348.123060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.123060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.123060 (E_RNA) where: Base-Base interactions energy: -222.398 where: short stacking energy: -111.288 Base-Backbone interact. energy: -1.391 local terms energy: -124.334372 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -263.776231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.776231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.776231 (E_RNA) where: Base-Base interactions energy: -133.669 where: short stacking energy: -93.913 Base-Backbone interact. energy: 0.071 local terms energy: -130.178312 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -16.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -331.244831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.244831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.244831 (E_RNA) where: Base-Base interactions energy: -202.424 where: short stacking energy: -105.376 Base-Backbone interact. energy: 0.242 local terms energy: -129.062822 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -306.114465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.114465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.114465 (E_RNA) where: Base-Base interactions energy: -175.706 where: short stacking energy: -95.276 Base-Backbone interact. energy: -0.518 local terms energy: -129.890069 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -240.069971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.069971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.069971 (E_RNA) where: Base-Base interactions energy: -134.819 where: short stacking energy: -76.584 Base-Backbone interact. energy: 0.146 local terms energy: -105.563522 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -13.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -206.750186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.750186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.750186 (E_RNA) where: Base-Base interactions energy: -104.396 where: short stacking energy: -68.719 Base-Backbone interact. energy: 1.680 local terms energy: -104.034030 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -243.132717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.132717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.132717 (E_RNA) where: Base-Base interactions energy: -141.368 where: short stacking energy: -73.449 Base-Backbone interact. energy: -0.690 local terms energy: -101.074751 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -154.855421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.855421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.855421 (E_RNA) where: Base-Base interactions energy: -69.429 where: short stacking energy: -40.323 Base-Backbone interact. energy: -0.697 local terms energy: -84.728807 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -13.333 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -139.917174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.917174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.917174 (E_RNA) where: Base-Base interactions energy: -37.363 where: short stacking energy: -37.363 Base-Backbone interact. energy: -1.717 local terms energy: -100.837313 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -133.572647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.572647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.572647 (E_RNA) where: Base-Base interactions energy: -41.602 where: short stacking energy: -35.655 Base-Backbone interact. energy: 1.368 local terms energy: -93.338960 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -346.698662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.698662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.698662 (E_RNA) where: Base-Base interactions energy: -218.384 where: short stacking energy: -111.835 Base-Backbone interact. energy: -2.698 local terms energy: -125.616785 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -352.267940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.267940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.267940 (E_RNA) where: Base-Base interactions energy: -240.174 where: short stacking energy: -100.776 Base-Backbone interact. energy: -1.865 local terms energy: -110.229452 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -15.791 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: 7 Temperature: 1.000000 Total energy: -262.410352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.410352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.410352 (E_RNA) where: Base-Base interactions energy: -149.105 where: short stacking energy: -76.508 Base-Backbone interact. energy: -1.033 local terms energy: -112.271850 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -13.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -339.241446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.241446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.241446 (E_RNA) where: Base-Base interactions energy: -218.630 where: short stacking energy: -114.669 Base-Backbone interact. energy: 0.011 local terms energy: -120.621701 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -281.168610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.168610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.168610 (E_RNA) where: Base-Base interactions energy: -160.152 where: short stacking energy: -105.548 Base-Backbone interact. energy: -0.581 local terms energy: -120.435383 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -271.015741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.015741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.015741 (E_RNA) where: Base-Base interactions energy: -156.555 where: short stacking energy: -76.573 Base-Backbone interact. energy: -0.717 local terms energy: -113.743723 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -212.603794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.603794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.603794 (E_RNA) where: Base-Base interactions energy: -129.820 where: short stacking energy: -59.997 Base-Backbone interact. energy: -0.325 local terms energy: -85.027793 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -1.430 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: 2.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -184.773248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.773248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.773248 (E_RNA) where: Base-Base interactions energy: -101.788 where: short stacking energy: -55.568 Base-Backbone interact. energy: -0.844 local terms energy: -82.141860 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -13.214 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -139.429271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.429271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.429271 (E_RNA) where: Base-Base interactions energy: -49.386 where: short stacking energy: -49.386 Base-Backbone interact. energy: -2.032 local terms energy: -88.011167 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -6.745 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: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -133.487075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.487075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.487075 (E_RNA) where: Base-Base interactions energy: -44.101 where: short stacking energy: -41.060 Base-Backbone interact. energy: -0.308 local terms energy: -89.077628 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -2.487 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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -358.193370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.193370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.193370 (E_RNA) where: Base-Base interactions energy: -220.575 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.360 local terms energy: -137.259137 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -28.593 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -367.473502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.473502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.473502 (E_RNA) where: Base-Base interactions energy: -245.403 where: short stacking energy: -114.857 Base-Backbone interact. energy: -1.377 local terms energy: -120.693467 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -351.320949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.320949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.320949 (E_RNA) where: Base-Base interactions energy: -220.740 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.260 local terms energy: -130.321099 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -257.989563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.989563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.989563 (E_RNA) where: Base-Base interactions energy: -139.153 where: short stacking energy: -84.540 Base-Backbone interact. energy: -0.795 local terms energy: -118.041179 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -289.605418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.605418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.605418 (E_RNA) where: Base-Base interactions energy: -168.867 where: short stacking energy: -93.657 Base-Backbone interact. energy: -0.790 local terms energy: -119.949025 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -326.736168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.736168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.736168 (E_RNA) where: Base-Base interactions energy: -201.204 where: short stacking energy: -92.742 Base-Backbone interact. energy: -0.611 local terms energy: -124.920374 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -24.688 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: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -241.053825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.053825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.053825 (E_RNA) where: Base-Base interactions energy: -128.661 where: short stacking energy: -70.061 Base-Backbone interact. energy: -0.607 local terms energy: -111.785635 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -18.351 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -204.347524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.347524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.347524 (E_RNA) where: Base-Base interactions energy: -111.488 where: short stacking energy: -75.552 Base-Backbone interact. energy: -0.402 local terms energy: -92.457216 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -163.012561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.012561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.012561 (E_RNA) where: Base-Base interactions energy: -64.448 where: short stacking energy: -63.116 Base-Backbone interact. energy: -0.227 local terms energy: -98.338133 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -11.021 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -128.191197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.191197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.191197 (E_RNA) where: Base-Base interactions energy: -43.999 where: short stacking energy: -43.999 Base-Backbone interact. energy: 0.292 local terms energy: -85.413408 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -359.666512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.666512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.666512 (E_RNA) where: Base-Base interactions energy: -222.870 where: short stacking energy: -123.846 Base-Backbone interact. energy: -0.103 local terms energy: -136.693027 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -368.005514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.005514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.005514 (E_RNA) where: Base-Base interactions energy: -231.961 where: short stacking energy: -106.418 Base-Backbone interact. energy: -0.509 local terms energy: -135.535091 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -358.530491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.530491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.530491 (E_RNA) where: Base-Base interactions energy: -225.804 where: short stacking energy: -107.249 Base-Backbone interact. energy: -0.946 local terms energy: -131.780312 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -21.220 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: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -337.529412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.529412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.529412 (E_RNA) where: Base-Base interactions energy: -203.850 where: short stacking energy: -97.354 Base-Backbone interact. energy: -1.008 local terms energy: -132.934973 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -232.135246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.135246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.135246 (E_RNA) where: Base-Base interactions energy: -120.873 where: short stacking energy: -84.734 Base-Backbone interact. energy: -0.752 local terms energy: -110.509771 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -328.859799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.859799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.859799 (E_RNA) where: Base-Base interactions energy: -226.832 where: short stacking energy: -99.543 Base-Backbone interact. energy: -0.823 local terms energy: -101.204819 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -243.384965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.384965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.384965 (E_RNA) where: Base-Base interactions energy: -138.746 where: short stacking energy: -74.935 Base-Backbone interact. energy: -0.303 local terms energy: -104.335536 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -9.270 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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -188.742909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.742909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.742909 (E_RNA) where: Base-Base interactions energy: -91.367 where: short stacking energy: -52.126 Base-Backbone interact. energy: 0.098 local terms energy: -98.224452 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -0.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -143.494557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.494557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.494557 (E_RNA) where: Base-Base interactions energy: -54.459 where: short stacking energy: -47.759 Base-Backbone interact. energy: -0.206 local terms energy: -88.829907 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -138.712133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.712133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.712133 (E_RNA) where: Base-Base interactions energy: -43.856 where: short stacking energy: -43.856 Base-Backbone interact. energy: 3.034 local terms energy: -98.914611 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -6.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -375.105581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.105581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.105581 (E_RNA) where: Base-Base interactions energy: -221.529 where: short stacking energy: -127.498 Base-Backbone interact. energy: -0.004 local terms energy: -153.573238 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -370.816923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.816923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.816923 (E_RNA) where: Base-Base interactions energy: -239.413 where: short stacking energy: -122.919 Base-Backbone interact. energy: -1.023 local terms energy: -130.380104 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -341.689763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.689763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.689763 (E_RNA) where: Base-Base interactions energy: -227.667 where: short stacking energy: -87.815 Base-Backbone interact. energy: -0.551 local terms energy: -113.472407 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -327.634598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.634598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.634598 (E_RNA) where: Base-Base interactions energy: -193.190 where: short stacking energy: -104.406 Base-Backbone interact. energy: -1.059 local terms energy: -133.385775 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -364.337235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.337235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.337235 (E_RNA) where: Base-Base interactions energy: -230.247 where: short stacking energy: -101.878 Base-Backbone interact. energy: -1.040 local terms energy: -133.050173 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -17.050 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: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -197.289201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.289201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.289201 (E_RNA) where: Base-Base interactions energy: -107.713 where: short stacking energy: -57.836 Base-Backbone interact. energy: -0.160 local terms energy: -89.415840 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: 1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -233.631316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.631316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.631316 (E_RNA) where: Base-Base interactions energy: -140.482 where: short stacking energy: -75.935 Base-Backbone interact. energy: -0.406 local terms energy: -92.743606 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -5.284 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: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -212.655679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.655679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.655679 (E_RNA) where: Base-Base interactions energy: -114.065 where: short stacking energy: -66.224 Base-Backbone interact. energy: -0.989 local terms energy: -97.601363 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -13.820 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: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -141.019583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.019583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.019583 (E_RNA) where: Base-Base interactions energy: -63.278 where: short stacking energy: -36.458 Base-Backbone interact. energy: -2.564 local terms energy: -75.177635 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: 12.339 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -138.444174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.444174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.444174 (E_RNA) where: Base-Base interactions energy: -56.713 where: short stacking energy: -32.453 Base-Backbone interact. energy: -0.712 local terms energy: -81.019738 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: 9.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -354.347665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.347665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.347665 (E_RNA) where: Base-Base interactions energy: -219.558 where: short stacking energy: -113.160 Base-Backbone interact. energy: -0.935 local terms energy: -133.854294 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -376.762230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.762230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.762230 (E_RNA) where: Base-Base interactions energy: -254.503 where: short stacking energy: -100.106 Base-Backbone interact. energy: -0.571 local terms energy: -121.688180 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -17.053 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -367.581992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.581992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.581992 (E_RNA) where: Base-Base interactions energy: -233.043 where: short stacking energy: -119.663 Base-Backbone interact. energy: -0.493 local terms energy: -134.045958 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -33.916 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: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -412.289465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.289465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.289465 (E_RNA) where: Base-Base interactions energy: -287.961 where: short stacking energy: -106.030 Base-Backbone interact. energy: -0.481 local terms energy: -123.847639 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -20.622 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: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -333.724957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.724957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.724957 (E_RNA) where: Base-Base interactions energy: -203.521 where: short stacking energy: -107.836 Base-Backbone interact. energy: 1.094 local terms energy: -131.298206 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -263.220891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.220891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.220891 (E_RNA) where: Base-Base interactions energy: -153.069 where: short stacking energy: -78.539 Base-Backbone interact. energy: -0.040 local terms energy: -110.112119 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -10.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -191.688270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.688270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.688270 (E_RNA) where: Base-Base interactions energy: -84.855 where: short stacking energy: -61.235 Base-Backbone interact. energy: -0.597 local terms energy: -107.273041 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -228.155088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.155088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.155088 (E_RNA) where: Base-Base interactions energy: -121.099 where: short stacking energy: -61.381 Base-Backbone interact. energy: -0.356 local terms energy: -107.660842 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -144.228916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.228916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.228916 (E_RNA) where: Base-Base interactions energy: -42.729 where: short stacking energy: -40.875 Base-Backbone interact. energy: -0.413 local terms energy: -101.087254 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -132.497105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.497105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.497105 (E_RNA) where: Base-Base interactions energy: -39.372 where: short stacking energy: -33.731 Base-Backbone interact. energy: 0.115 local terms energy: -94.060603 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -362.922653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.922653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.922653 (E_RNA) where: Base-Base interactions energy: -223.522 where: short stacking energy: -108.086 Base-Backbone interact. energy: 0.070 local terms energy: -139.470719 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -370.915689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.915689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.915689 (E_RNA) where: Base-Base interactions energy: -239.414 where: short stacking energy: -101.052 Base-Backbone interact. energy: -0.476 local terms energy: -131.025280 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -423.618009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.618009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.618009 (E_RNA) where: Base-Base interactions energy: -289.766 where: short stacking energy: -111.960 Base-Backbone interact. energy: 0.752 local terms energy: -134.604028 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -340.064727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.064727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.064727 (E_RNA) where: Base-Base interactions energy: -211.868 where: short stacking energy: -109.446 Base-Backbone interact. energy: -0.552 local terms energy: -128.071150 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -300.331945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.331945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.331945 (E_RNA) where: Base-Base interactions energy: -181.096 where: short stacking energy: -100.006 Base-Backbone interact. energy: -1.325 local terms energy: -117.911530 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -254.109597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.109597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.109597 (E_RNA) where: Base-Base interactions energy: -133.296 where: short stacking energy: -79.257 Base-Backbone interact. energy: 0.395 local terms energy: -121.208962 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -17.771 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: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -261.925117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.925117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.925117 (E_RNA) where: Base-Base interactions energy: -142.658 where: short stacking energy: -84.118 Base-Backbone interact. energy: -0.546 local terms energy: -118.721066 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -12.727 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -197.477648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.477648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.477648 (E_RNA) where: Base-Base interactions energy: -93.790 where: short stacking energy: -65.126 Base-Backbone interact. energy: -0.815 local terms energy: -102.872720 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -137.730606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.730606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.730606 (E_RNA) where: Base-Base interactions energy: -55.707 where: short stacking energy: -46.486 Base-Backbone interact. energy: -0.360 local terms energy: -81.664122 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -3.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -138.808222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.808222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.808222 (E_RNA) where: Base-Base interactions energy: -53.095 where: short stacking energy: -44.872 Base-Backbone interact. energy: -0.883 local terms energy: -84.830349 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -364.677909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.677909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.677909 (E_RNA) where: Base-Base interactions energy: -219.443 where: short stacking energy: -136.782 Base-Backbone interact. energy: -0.009 local terms energy: -145.225680 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -437.806693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.806693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.806693 (E_RNA) where: Base-Base interactions energy: -308.688 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.500 local terms energy: -128.619012 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -26.337 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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -359.764702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.764702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.764702 (E_RNA) where: Base-Base interactions energy: -243.173 where: short stacking energy: -94.970 Base-Backbone interact. energy: 0.103 local terms energy: -116.695119 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -21.574 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: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -307.125124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.125124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.125124 (E_RNA) where: Base-Base interactions energy: -183.930 where: short stacking energy: -90.295 Base-Backbone interact. energy: -0.628 local terms energy: -122.566798 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -22.835 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: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -305.330270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.330270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.330270 (E_RNA) where: Base-Base interactions energy: -186.039 where: short stacking energy: -91.542 Base-Backbone interact. energy: 0.283 local terms energy: -119.574119 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -277.198287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.198287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.198287 (E_RNA) where: Base-Base interactions energy: -170.783 where: short stacking energy: -80.373 Base-Backbone interact. energy: -0.164 local terms energy: -106.251006 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -247.199763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.199763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.199763 (E_RNA) where: Base-Base interactions energy: -146.611 where: short stacking energy: -81.076 Base-Backbone interact. energy: -0.100 local terms energy: -100.489674 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -170.848314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.848314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.848314 (E_RNA) where: Base-Base interactions energy: -67.295 where: short stacking energy: -57.002 Base-Backbone interact. energy: 0.070 local terms energy: -103.623620 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -145.172749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.172749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.172749 (E_RNA) where: Base-Base interactions energy: -48.775 where: short stacking energy: -45.033 Base-Backbone interact. energy: 0.058 local terms energy: -96.455991 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -139.962089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.962089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.962089 (E_RNA) where: Base-Base interactions energy: -40.594 where: short stacking energy: -37.012 Base-Backbone interact. energy: -1.050 local terms energy: -99.410074 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -454.318077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.318077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.318077 (E_RNA) where: Base-Base interactions energy: -315.474 where: short stacking energy: -117.580 Base-Backbone interact. energy: -0.565 local terms energy: -138.278536 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -336.802115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.802115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.802115 (E_RNA) where: Base-Base interactions energy: -202.280 where: short stacking energy: -104.047 Base-Backbone interact. energy: -0.432 local terms energy: -134.090040 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -27.963 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: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -350.379101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.379101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.379101 (E_RNA) where: Base-Base interactions energy: -226.645 where: short stacking energy: -112.379 Base-Backbone interact. energy: -0.280 local terms energy: -123.453572 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -27.550 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -337.575781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.575781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.575781 (E_RNA) where: Base-Base interactions energy: -205.750 where: short stacking energy: -111.345 Base-Backbone interact. energy: -0.129 local terms energy: -131.696967 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -280.930711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.930711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.930711 (E_RNA) where: Base-Base interactions energy: -163.777 where: short stacking energy: -93.001 Base-Backbone interact. energy: -0.334 local terms energy: -116.820028 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -18.179 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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -284.803518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.803518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.803518 (E_RNA) where: Base-Base interactions energy: -177.930 where: short stacking energy: -79.639 Base-Backbone interact. energy: -0.309 local terms energy: -106.564891 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -261.726773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.726773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.726773 (E_RNA) where: Base-Base interactions energy: -140.700 where: short stacking energy: -86.894 Base-Backbone interact. energy: -0.159 local terms energy: -120.867833 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -152.372554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.372554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.372554 (E_RNA) where: Base-Base interactions energy: -60.823 where: short stacking energy: -54.690 Base-Backbone interact. energy: -1.215 local terms energy: -90.334869 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -1.071 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: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -140.430474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.430474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.430474 (E_RNA) where: Base-Base interactions energy: -48.196 where: short stacking energy: -47.009 Base-Backbone interact. energy: 0.026 local terms energy: -92.260698 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -5.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -133.195375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.195375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.195375 (E_RNA) where: Base-Base interactions energy: -50.307 where: short stacking energy: -38.594 Base-Backbone interact. energy: 1.987 local terms energy: -84.876147 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: 1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -458.637137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.637137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.637137 (E_RNA) where: Base-Base interactions energy: -315.306 where: short stacking energy: -121.811 Base-Backbone interact. energy: -0.960 local terms energy: -142.370843 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -364.977961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.977961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.977961 (E_RNA) where: Base-Base interactions energy: -241.426 where: short stacking energy: -96.861 Base-Backbone interact. energy: -0.813 local terms energy: -122.738894 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -326.449961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.449961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.449961 (E_RNA) where: Base-Base interactions energy: -188.549 where: short stacking energy: -106.195 Base-Backbone interact. energy: -0.130 local terms energy: -137.770660 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -313.063316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.063316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.063316 (E_RNA) where: Base-Base interactions energy: -187.933 where: short stacking energy: -97.959 Base-Backbone interact. energy: 0.784 local terms energy: -126.635191 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -316.254272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.254272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.254272 (E_RNA) where: Base-Base interactions energy: -182.275 where: short stacking energy: -97.897 Base-Backbone interact. energy: -0.802 local terms energy: -133.177040 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -319.631002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.631002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.631002 (E_RNA) where: Base-Base interactions energy: -201.199 where: short stacking energy: -94.946 Base-Backbone interact. energy: -0.253 local terms energy: -118.178971 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -250.016411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.016411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.016411 (E_RNA) where: Base-Base interactions energy: -149.834 where: short stacking energy: -81.002 Base-Backbone interact. energy: -1.366 local terms energy: -98.816182 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -13.351 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: 15 Temperature: 1.250000 Total energy: -153.929394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.929394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.929394 (E_RNA) where: Base-Base interactions energy: -66.897 where: short stacking energy: -48.126 Base-Backbone interact. energy: -0.564 local terms energy: -86.467992 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -2.366 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: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -144.286950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.286950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.286950 (E_RNA) where: Base-Base interactions energy: -47.701 where: short stacking energy: -45.210 Base-Backbone interact. energy: 0.026 local terms energy: -96.898500 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: 0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -116.713791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.713791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.713791 (E_RNA) where: Base-Base interactions energy: -38.247 where: short stacking energy: -30.924 Base-Backbone interact. energy: -2.610 local terms energy: -76.763506 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: 5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -465.957944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.957944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.957944 (E_RNA) where: Base-Base interactions energy: -319.141 where: short stacking energy: -124.244 Base-Backbone interact. energy: -0.269 local terms energy: -146.548192 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -25.327 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: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -371.026025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.026025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.026025 (E_RNA) where: Base-Base interactions energy: -239.365 where: short stacking energy: -100.042 Base-Backbone interact. energy: -0.275 local terms energy: -131.385693 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -20.132 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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -337.457098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.457098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.457098 (E_RNA) where: Base-Base interactions energy: -208.156 where: short stacking energy: -112.808 Base-Backbone interact. energy: -0.618 local terms energy: -128.683852 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -329.415981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.415981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.415981 (E_RNA) where: Base-Base interactions energy: -203.409 where: short stacking energy: -114.684 Base-Backbone interact. energy: -0.135 local terms energy: -125.871142 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.452 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: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -343.256780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.256780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.256780 (E_RNA) where: Base-Base interactions energy: -221.124 where: short stacking energy: -93.885 Base-Backbone interact. energy: -2.116 local terms energy: -120.016934 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -306.777735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.777735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.777735 (E_RNA) where: Base-Base interactions energy: -183.019 where: short stacking energy: -93.766 Base-Backbone interact. energy: -0.190 local terms energy: -123.568371 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -25.519 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: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -273.625278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.625278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.625278 (E_RNA) where: Base-Base interactions energy: -183.268 where: short stacking energy: -83.892 Base-Backbone interact. energy: -0.211 local terms energy: -90.808855 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -160.476991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.476991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.476991 (E_RNA) where: Base-Base interactions energy: -74.602 where: short stacking energy: -60.168 Base-Backbone interact. energy: -0.329 local terms energy: -85.546512 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -1.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -139.166167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.166167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.166167 (E_RNA) where: Base-Base interactions energy: -53.211 where: short stacking energy: -39.837 Base-Backbone interact. energy: -0.181 local terms energy: -85.807719 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -127.635452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.635452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.635452 (E_RNA) where: Base-Base interactions energy: -46.450 where: short stacking energy: -46.043 Base-Backbone interact. energy: 0.138 local terms energy: -83.331629 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -3.327 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: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -456.107440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.107440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.107440 (E_RNA) where: Base-Base interactions energy: -310.640 where: short stacking energy: -118.071 Base-Backbone interact. energy: -0.823 local terms energy: -144.644534 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -30.602 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: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -355.806845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.806845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.806845 (E_RNA) where: Base-Base interactions energy: -214.262 where: short stacking energy: -119.024 Base-Backbone interact. energy: 2.346 local terms energy: -143.889907 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -25.415 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: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -345.519057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.519057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.519057 (E_RNA) where: Base-Base interactions energy: -212.750 where: short stacking energy: -115.598 Base-Backbone interact. energy: 1.340 local terms energy: -135.676813 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -357.475004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.475004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.475004 (E_RNA) where: Base-Base interactions energy: -223.026 where: short stacking energy: -91.510 Base-Backbone interact. energy: -0.767 local terms energy: -133.681889 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -305.850351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.850351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.850351 (E_RNA) where: Base-Base interactions energy: -174.304 where: short stacking energy: -94.975 Base-Backbone interact. energy: -1.265 local terms energy: -130.280925 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -24.530 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: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -290.878970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.878970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.878970 (E_RNA) where: Base-Base interactions energy: -177.617 where: short stacking energy: -83.676 Base-Backbone interact. energy: -1.146 local terms energy: -112.116346 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -281.623731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.623731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.623731 (E_RNA) where: Base-Base interactions energy: -159.781 where: short stacking energy: -80.435 Base-Backbone interact. energy: 1.012 local terms energy: -123.512275 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -155.624749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.624749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.624749 (E_RNA) where: Base-Base interactions energy: -68.214 where: short stacking energy: -66.101 Base-Backbone interact. energy: 0.276 local terms energy: -91.024655 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: 1.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -154.832042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.832042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.832042 (E_RNA) where: Base-Base interactions energy: -54.190 where: short stacking energy: -43.013 Base-Backbone interact. energy: 0.120 local terms energy: -102.956551 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -146.522609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.522609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.522609 (E_RNA) where: Base-Base interactions energy: -65.630 where: short stacking energy: -60.442 Base-Backbone interact. energy: -0.325 local terms energy: -80.568226 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -12.319 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -460.974447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.974447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.974447 (E_RNA) where: Base-Base interactions energy: -307.748 where: short stacking energy: -118.523 Base-Backbone interact. energy: -0.670 local terms energy: -152.556673 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -36.813 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: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -354.991797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.991797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.991797 (E_RNA) where: Base-Base interactions energy: -232.291 where: short stacking energy: -99.538 Base-Backbone interact. energy: 0.010 local terms energy: -122.710517 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -19.984 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: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -339.539060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.539060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.539060 (E_RNA) where: Base-Base interactions energy: -213.503 where: short stacking energy: -114.408 Base-Backbone interact. energy: -0.157 local terms energy: -125.878962 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -28.190 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: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -332.334427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.334427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.334427 (E_RNA) where: Base-Base interactions energy: -196.289 where: short stacking energy: -105.470 Base-Backbone interact. energy: 0.454 local terms energy: -136.499471 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -330.392815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.392815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.392815 (E_RNA) where: Base-Base interactions energy: -216.401 where: short stacking energy: -98.077 Base-Backbone interact. energy: 2.121 local terms energy: -116.113018 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -21.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -317.335407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.335407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.335407 (E_RNA) where: Base-Base interactions energy: -193.130 where: short stacking energy: -92.159 Base-Backbone interact. energy: -0.492 local terms energy: -123.713640 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -254.434029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.434029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.434029 (E_RNA) where: Base-Base interactions energy: -156.374 where: short stacking energy: -81.389 Base-Backbone interact. energy: -0.091 local terms energy: -97.969692 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -154.033003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.033003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.033003 (E_RNA) where: Base-Base interactions energy: -69.112 where: short stacking energy: -60.094 Base-Backbone interact. energy: -0.652 local terms energy: -84.673952 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -131.131925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.131925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.131925 (E_RNA) where: Base-Base interactions energy: -53.853 where: short stacking energy: -41.928 Base-Backbone interact. energy: 2.390 local terms energy: -79.668410 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -9.122 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: 6.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -146.632855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.632855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.632855 (E_RNA) where: Base-Base interactions energy: -53.896 where: short stacking energy: -50.716 Base-Backbone interact. energy: -0.229 local terms energy: -93.041254 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -480.628993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.628993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.628993 (E_RNA) where: Base-Base interactions energy: -335.848 where: short stacking energy: -135.057 Base-Backbone interact. energy: -0.488 local terms energy: -144.292350 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -33.661 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: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -348.702227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.702227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.702227 (E_RNA) where: Base-Base interactions energy: -235.305 where: short stacking energy: -92.316 Base-Backbone interact. energy: -2.052 local terms energy: -111.345860 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -16.611 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -394.552647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.552647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.552647 (E_RNA) where: Base-Base interactions energy: -248.973 where: short stacking energy: -121.325 Base-Backbone interact. energy: -0.399 local terms energy: -145.181028 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -346.308058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.308058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.308058 (E_RNA) where: Base-Base interactions energy: -219.512 where: short stacking energy: -105.806 Base-Backbone interact. energy: -0.211 local terms energy: -126.585182 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -25.917 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: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -321.173868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.173868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.173868 (E_RNA) where: Base-Base interactions energy: -203.627 where: short stacking energy: -97.329 Base-Backbone interact. energy: -0.455 local terms energy: -117.091781 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -19.323 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: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -327.510059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.510059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.510059 (E_RNA) where: Base-Base interactions energy: -207.441 where: short stacking energy: -84.461 Base-Backbone interact. energy: -1.662 local terms energy: -118.407755 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -247.438136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.438136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.438136 (E_RNA) where: Base-Base interactions energy: -138.832 where: short stacking energy: -66.004 Base-Backbone interact. energy: -1.184 local terms energy: -107.422185 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -10.741 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: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -157.518720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.518720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.518720 (E_RNA) where: Base-Base interactions energy: -61.773 where: short stacking energy: -44.210 Base-Backbone interact. energy: -0.627 local terms energy: -95.118141 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -23.131 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: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -141.085339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.085339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.085339 (E_RNA) where: Base-Base interactions energy: -48.517 where: short stacking energy: -46.179 Base-Backbone interact. energy: -0.417 local terms energy: -92.150614 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -136.250124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.250124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.250124 (E_RNA) where: Base-Base interactions energy: -53.439 where: short stacking energy: -47.293 Base-Backbone interact. energy: 1.085 local terms energy: -85.542873 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -479.366740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.366740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.366740 (E_RNA) where: Base-Base interactions energy: -327.594 where: short stacking energy: -121.678 Base-Backbone interact. energy: -0.379 local terms energy: -151.393158 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -362.626620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.626620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.626620 (E_RNA) where: Base-Base interactions energy: -233.204 where: short stacking energy: -111.836 Base-Backbone interact. energy: -0.792 local terms energy: -128.630888 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -396.451550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.451550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.451550 (E_RNA) where: Base-Base interactions energy: -258.224 where: short stacking energy: -113.475 Base-Backbone interact. energy: -1.163 local terms energy: -137.063887 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -35.298 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: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -342.382754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.382754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.382754 (E_RNA) where: Base-Base interactions energy: -220.614 where: short stacking energy: -106.697 Base-Backbone interact. energy: -0.029 local terms energy: -121.739780 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -364.211057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.211057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.211057 (E_RNA) where: Base-Base interactions energy: -234.750 where: short stacking energy: -102.315 Base-Backbone interact. energy: -0.116 local terms energy: -129.666789 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -320.465841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.465841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.465841 (E_RNA) where: Base-Base interactions energy: -190.293 where: short stacking energy: -101.545 Base-Backbone interact. energy: -0.719 local terms energy: -129.453238 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -27.714 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: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -276.459144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.459144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.459144 (E_RNA) where: Base-Base interactions energy: -155.658 where: short stacking energy: -83.446 Base-Backbone interact. energy: -0.853 local terms energy: -119.948695 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -192.844836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.844836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.844836 (E_RNA) where: Base-Base interactions energy: -100.625 where: short stacking energy: -53.518 Base-Backbone interact. energy: -0.348 local terms energy: -91.872352 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -140.027164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.027164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.027164 (E_RNA) where: Base-Base interactions energy: -57.509 where: short stacking energy: -47.017 Base-Backbone interact. energy: 0.058 local terms energy: -82.576274 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -7.115 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -123.644483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.644483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.644483 (E_RNA) where: Base-Base interactions energy: -40.053 where: short stacking energy: -38.209 Base-Backbone interact. energy: -0.269 local terms energy: -83.321726 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -490.050676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.050676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.050676 (E_RNA) where: Base-Base interactions energy: -342.853 where: short stacking energy: -138.323 Base-Backbone interact. energy: -1.649 local terms energy: -145.548369 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -40.262 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: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -401.937613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.937613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.937613 (E_RNA) where: Base-Base interactions energy: -250.204 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.165 local terms energy: -151.768424 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -344.014559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.014559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.014559 (E_RNA) where: Base-Base interactions energy: -223.429 where: short stacking energy: -92.037 Base-Backbone interact. energy: -0.994 local terms energy: -120.369070 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -380.836965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.836965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.836965 (E_RNA) where: Base-Base interactions energy: -244.090 where: short stacking energy: -108.292 Base-Backbone interact. energy: 0.107 local terms energy: -137.101064 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -376.696505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.696505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.696505 (E_RNA) where: Base-Base interactions energy: -254.684 where: short stacking energy: -119.075 Base-Backbone interact. energy: 0.722 local terms energy: -122.733947 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -33.238 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: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -333.548913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.548913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.548913 (E_RNA) where: Base-Base interactions energy: -200.962 where: short stacking energy: -109.227 Base-Backbone interact. energy: -0.217 local terms energy: -132.369209 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -275.723359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.723359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.723359 (E_RNA) where: Base-Base interactions energy: -155.503 where: short stacking energy: -78.547 Base-Backbone interact. energy: -1.054 local terms energy: -119.166402 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -15.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -193.492742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.492742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.492742 (E_RNA) where: Base-Base interactions energy: -105.382 where: short stacking energy: -62.556 Base-Backbone interact. energy: -0.064 local terms energy: -88.046753 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -165.459330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.459330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.459330 (E_RNA) where: Base-Base interactions energy: -58.052 where: short stacking energy: -52.294 Base-Backbone interact. energy: -0.369 local terms energy: -107.236826 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -13.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -143.220166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.220166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.220166 (E_RNA) where: Base-Base interactions energy: -51.455 where: short stacking energy: -42.339 Base-Backbone interact. energy: -0.370 local terms energy: -91.395498 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -2.608 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: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -493.362437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.362437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.362437 (E_RNA) where: Base-Base interactions energy: -345.262 where: short stacking energy: -128.951 Base-Backbone interact. energy: -1.113 local terms energy: -146.987269 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -392.342351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.342351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.342351 (E_RNA) where: Base-Base interactions energy: -258.420 where: short stacking energy: -128.511 Base-Backbone interact. energy: -1.441 local terms energy: -132.481281 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -26.600 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: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -374.797446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.797446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.797446 (E_RNA) where: Base-Base interactions energy: -251.419 where: short stacking energy: -103.813 Base-Backbone interact. energy: -0.316 local terms energy: -123.092640 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -355.413480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.413480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.413480 (E_RNA) where: Base-Base interactions energy: -241.124 where: short stacking energy: -97.410 Base-Backbone interact. energy: -0.562 local terms energy: -113.727512 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -24.263 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: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -362.341361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.341361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.341361 (E_RNA) where: Base-Base interactions energy: -242.989 where: short stacking energy: -104.979 Base-Backbone interact. energy: -3.214 local terms energy: -116.139056 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -322.579595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.579595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.579595 (E_RNA) where: Base-Base interactions energy: -205.369 where: short stacking energy: -84.292 Base-Backbone interact. energy: -0.489 local terms energy: -116.721043 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -20.343 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: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -267.846012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.846012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.846012 (E_RNA) where: Base-Base interactions energy: -156.119 where: short stacking energy: -66.754 Base-Backbone interact. energy: 0.020 local terms energy: -111.747072 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -15.686 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: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -262.360883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.360883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.360883 (E_RNA) where: Base-Base interactions energy: -166.370 where: short stacking energy: -83.725 Base-Backbone interact. energy: -0.985 local terms energy: -95.489144 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -153.820717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.820717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.820717 (E_RNA) where: Base-Base interactions energy: -61.910 where: short stacking energy: -61.745 Base-Backbone interact. energy: 1.150 local terms energy: -93.060687 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -131.717653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.717653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.717653 (E_RNA) where: Base-Base interactions energy: -46.054 where: short stacking energy: -41.126 Base-Backbone interact. energy: -1.009 local terms energy: -84.654808 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: 2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -497.573049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.573049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.573049 (E_RNA) where: Base-Base interactions energy: -347.527 where: short stacking energy: -135.870 Base-Backbone interact. energy: -1.093 local terms energy: -148.953091 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -39.864 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: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -405.980484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.980484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.980484 (E_RNA) where: Base-Base interactions energy: -261.221 where: short stacking energy: -133.687 Base-Backbone interact. energy: -0.459 local terms energy: -144.300510 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -37.779 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: 23 Temperature: 1.000000 Total energy: -408.416825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.416825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.416825 (E_RNA) where: Base-Base interactions energy: -272.264 where: short stacking energy: -119.468 Base-Backbone interact. energy: -1.563 local terms energy: -134.925182 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -380.120936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.120936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.120936 (E_RNA) where: Base-Base interactions energy: -243.611 where: short stacking energy: -106.600 Base-Backbone interact. energy: -1.349 local terms energy: -135.161254 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -333.530097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.530097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.530097 (E_RNA) where: Base-Base interactions energy: -213.674 where: short stacking energy: -96.288 Base-Backbone interact. energy: -0.619 local terms energy: -120.515577 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -16.959 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: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -353.201389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.201389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.201389 (E_RNA) where: Base-Base interactions energy: -231.374 where: short stacking energy: -101.506 Base-Backbone interact. energy: -0.141 local terms energy: -121.685667 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -260.857469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.857469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.857469 (E_RNA) where: Base-Base interactions energy: -158.205 where: short stacking energy: -84.175 Base-Backbone interact. energy: -0.303 local terms energy: -102.350038 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -288.159785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.159785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.159785 (E_RNA) where: Base-Base interactions energy: -176.976 where: short stacking energy: -76.785 Base-Backbone interact. energy: 1.086 local terms energy: -112.270135 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -154.276293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.276293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.276293 (E_RNA) where: Base-Base interactions energy: -52.696 where: short stacking energy: -48.470 Base-Backbone interact. energy: -0.346 local terms energy: -101.415722 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -133.928363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.928363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.928363 (E_RNA) where: Base-Base interactions energy: -43.946 where: short stacking energy: -37.905 Base-Backbone interact. energy: -0.635 local terms energy: -89.895299 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: 1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -504.193243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.193243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.193243 (E_RNA) where: Base-Base interactions energy: -342.826 where: short stacking energy: -134.751 Base-Backbone interact. energy: -0.754 local terms energy: -160.613071 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -39.775 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: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -410.318855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.318855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.318855 (E_RNA) where: Base-Base interactions energy: -270.448 where: short stacking energy: -115.525 Base-Backbone interact. energy: -0.333 local terms energy: -139.537020 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -19.236 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -392.894823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.894823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.894823 (E_RNA) where: Base-Base interactions energy: -260.629 where: short stacking energy: -107.126 Base-Backbone interact. energy: -0.287 local terms energy: -131.979381 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -396.534182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.534182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.534182 (E_RNA) where: Base-Base interactions energy: -257.214 where: short stacking energy: -117.947 Base-Backbone interact. energy: 0.729 local terms energy: -140.049649 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -28.401 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: 24 Temperature: 1.100000 Total energy: -358.950473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.950473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.950473 (E_RNA) where: Base-Base interactions energy: -229.150 where: short stacking energy: -101.229 Base-Backbone interact. energy: -0.759 local terms energy: -129.041370 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -26.384 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: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -291.182554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.182554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.182554 (E_RNA) where: Base-Base interactions energy: -188.928 where: short stacking energy: -78.786 Base-Backbone interact. energy: -0.381 local terms energy: -102.152373 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -13.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -327.702425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.702425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.702425 (E_RNA) where: Base-Base interactions energy: -208.593 where: short stacking energy: -90.099 Base-Backbone interact. energy: -0.391 local terms energy: -118.717698 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -14.233 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: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -235.644323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.644323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.644323 (E_RNA) where: Base-Base interactions energy: -134.935 where: short stacking energy: -69.569 Base-Backbone interact. energy: 0.627 local terms energy: -101.335831 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -9.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -133.937843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.937843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.937843 (E_RNA) where: Base-Base interactions energy: -44.928 where: short stacking energy: -36.736 Base-Backbone interact. energy: -0.397 local terms energy: -88.613552 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: 3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -141.715405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.715405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.715405 (E_RNA) where: Base-Base interactions energy: -43.138 where: short stacking energy: -32.499 Base-Backbone interact. energy: -1.089 local terms energy: -97.487592 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -1.703 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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -509.785139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.785139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.785139 (E_RNA) where: Base-Base interactions energy: -355.594 where: short stacking energy: -141.376 Base-Backbone interact. energy: 0.816 local terms energy: -155.007457 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -411.424764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.424764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.424764 (E_RNA) where: Base-Base interactions energy: -270.511 where: short stacking energy: -119.554 Base-Backbone interact. energy: -1.009 local terms energy: -139.905347 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -393.540125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.540125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.540125 (E_RNA) where: Base-Base interactions energy: -247.104 where: short stacking energy: -113.797 Base-Backbone interact. energy: -0.483 local terms energy: -145.953527 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -30.401 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: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -392.932528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.932528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.932528 (E_RNA) where: Base-Base interactions energy: -271.510 where: short stacking energy: -111.597 Base-Backbone interact. energy: -0.204 local terms energy: -121.217881 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -27.154 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: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -372.920167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.920167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.920167 (E_RNA) where: Base-Base interactions energy: -242.589 where: short stacking energy: -98.636 Base-Backbone interact. energy: -1.468 local terms energy: -128.863189 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -26.779 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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -353.919243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.919243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.919243 (E_RNA) where: Base-Base interactions energy: -235.302 where: short stacking energy: -113.221 Base-Backbone interact. energy: -0.355 local terms energy: -118.262437 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -28.828 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: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -307.712738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.712738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.712738 (E_RNA) where: Base-Base interactions energy: -192.535 where: short stacking energy: -98.662 Base-Backbone interact. energy: -1.327 local terms energy: -113.850508 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -19.199 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: 25 Temperature: 1.250000 Total energy: -252.308148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.308148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.308148 (E_RNA) where: Base-Base interactions energy: -147.850 where: short stacking energy: -74.211 Base-Backbone interact. energy: -0.138 local terms energy: -104.319753 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -12.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -126.613436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.613436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.613436 (E_RNA) where: Base-Base interactions energy: -45.638 where: short stacking energy: -43.739 Base-Backbone interact. energy: -0.368 local terms energy: -80.607327 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: 4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -133.230931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.230931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.230931 (E_RNA) where: Base-Base interactions energy: -44.513 where: short stacking energy: -38.359 Base-Backbone interact. energy: 1.632 local terms energy: -90.350079 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -2.242 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: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -501.098273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.098273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.098273 (E_RNA) where: Base-Base interactions energy: -341.113 where: short stacking energy: -132.416 Base-Backbone interact. energy: -0.804 local terms energy: -159.180643 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -403.176115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.176115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.176115 (E_RNA) where: Base-Base interactions energy: -272.373 where: short stacking energy: -122.924 Base-Backbone interact. energy: -2.388 local terms energy: -128.414974 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -27.859 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: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -433.691691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.691691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.691691 (E_RNA) where: Base-Base interactions energy: -287.036 where: short stacking energy: -129.748 Base-Backbone interact. energy: -0.185 local terms energy: -146.470093 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -35.503 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: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -374.973197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.973197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.973197 (E_RNA) where: Base-Base interactions energy: -249.621 where: short stacking energy: -106.438 Base-Backbone interact. energy: -0.936 local terms energy: -124.416786 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -351.941519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.941519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.941519 (E_RNA) where: Base-Base interactions energy: -220.032 where: short stacking energy: -98.779 Base-Backbone interact. energy: -0.163 local terms energy: -131.746544 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -20.840 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: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -336.826175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.826175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.826175 (E_RNA) where: Base-Base interactions energy: -213.991 where: short stacking energy: -88.124 Base-Backbone interact. energy: -1.349 local terms energy: -121.486544 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -265.311630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.311630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.311630 (E_RNA) where: Base-Base interactions energy: -164.610 where: short stacking energy: -67.101 Base-Backbone interact. energy: -0.501 local terms energy: -100.201197 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -13.829 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: 26 Temperature: 1.250000 Total energy: -266.550196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.550196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.550196 (E_RNA) where: Base-Base interactions energy: -159.588 where: short stacking energy: -75.371 Base-Backbone interact. energy: -0.122 local terms energy: -106.839690 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -146.211047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.211047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.211047 (E_RNA) where: Base-Base interactions energy: -65.285 where: short stacking energy: -43.968 Base-Backbone interact. energy: 0.412 local terms energy: -81.337979 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: 6.603 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: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -127.628033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.628033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.628033 (E_RNA) where: Base-Base interactions energy: -48.173 where: short stacking energy: -35.560 Base-Backbone interact. energy: -0.139 local terms energy: -79.315552 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: 0.048 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: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -494.198338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.198338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.198338 (E_RNA) where: Base-Base interactions energy: -352.609 where: short stacking energy: -136.351 Base-Backbone interact. energy: -1.351 local terms energy: -140.238238 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -441.354127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.354127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.354127 (E_RNA) where: Base-Base interactions energy: -291.480 where: short stacking energy: -122.159 Base-Backbone interact. energy: -0.513 local terms energy: -149.361604 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -407.967623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.967623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.967623 (E_RNA) where: Base-Base interactions energy: -270.970 where: short stacking energy: -130.327 Base-Backbone interact. energy: -0.255 local terms energy: -136.741992 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -39.886 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: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -398.493245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.493245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.493245 (E_RNA) where: Base-Base interactions energy: -255.732 where: short stacking energy: -118.947 Base-Backbone interact. energy: -0.315 local terms energy: -142.446826 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -354.452131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.452131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.452131 (E_RNA) where: Base-Base interactions energy: -227.194 where: short stacking energy: -104.725 Base-Backbone interact. energy: -2.174 local terms energy: -125.084764 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -313.819365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.819365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.819365 (E_RNA) where: Base-Base interactions energy: -205.970 where: short stacking energy: -82.556 Base-Backbone interact. energy: -0.502 local terms energy: -108.724820 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -280.800409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.800409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.800409 (E_RNA) where: Base-Base interactions energy: -175.629 where: short stacking energy: -84.599 Base-Backbone interact. energy: -0.520 local terms energy: -104.651653 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -267.565534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.565534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.565534 (E_RNA) where: Base-Base interactions energy: -164.083 where: short stacking energy: -93.780 Base-Backbone interact. energy: 0.077 local terms energy: -103.560418 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -129.334598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.334598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.334598 (E_RNA) where: Base-Base interactions energy: -42.465 where: short stacking energy: -42.525 Base-Backbone interact. energy: -0.965 local terms energy: -86.047253 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -128.010563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.010563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.010563 (E_RNA) where: Base-Base interactions energy: -37.965 where: short stacking energy: -37.965 Base-Backbone interact. energy: -0.194 local terms energy: -89.851708 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: 1.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -498.439110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.439110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.439110 (E_RNA) where: Base-Base interactions energy: -344.041 where: short stacking energy: -135.188 Base-Backbone interact. energy: -0.356 local terms energy: -154.042717 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -430.360090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.360090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.360090 (E_RNA) where: Base-Base interactions energy: -292.454 where: short stacking energy: -120.092 Base-Backbone interact. energy: -0.364 local terms energy: -137.542203 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -427.259132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.259132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.259132 (E_RNA) where: Base-Base interactions energy: -282.539 where: short stacking energy: -126.983 Base-Backbone interact. energy: -0.244 local terms energy: -144.614463 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -346.014215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.014215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.014215 (E_RNA) where: Base-Base interactions energy: -219.663 where: short stacking energy: -107.280 Base-Backbone interact. energy: 0.395 local terms energy: -126.745784 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -331.172314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.172314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.172314 (E_RNA) where: Base-Base interactions energy: -222.660 where: short stacking energy: -101.455 Base-Backbone interact. energy: 2.526 local terms energy: -111.038165 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -304.165583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.165583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.165583 (E_RNA) where: Base-Base interactions energy: -177.651 where: short stacking energy: -90.291 Base-Backbone interact. energy: -0.529 local terms energy: -125.985659 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -17.395 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: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -308.868984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.868984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.868984 (E_RNA) where: Base-Base interactions energy: -189.495 where: short stacking energy: -90.959 Base-Backbone interact. energy: 1.054 local terms energy: -120.427210 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -264.812185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.812185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.812185 (E_RNA) where: Base-Base interactions energy: -153.093 where: short stacking energy: -82.058 Base-Backbone interact. energy: -0.768 local terms energy: -111.410378 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -18.229 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: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -130.288608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.288608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.288608 (E_RNA) where: Base-Base interactions energy: -45.058 where: short stacking energy: -44.790 Base-Backbone interact. energy: -0.320 local terms energy: -84.910727 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -3.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -136.265475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.265475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.265475 (E_RNA) where: Base-Base interactions energy: -55.154 where: short stacking energy: -51.727 Base-Backbone interact. energy: 1.917 local terms energy: -83.028536 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: 2.546 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: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -505.739865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.739865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.739865 (E_RNA) where: Base-Base interactions energy: -342.542 where: short stacking energy: -143.259 Base-Backbone interact. energy: -0.323 local terms energy: -162.874576 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -45.262 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: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -422.589157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.589157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.589157 (E_RNA) where: Base-Base interactions energy: -282.433 where: short stacking energy: -112.361 Base-Backbone interact. energy: -0.416 local terms energy: -139.739639 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -397.789884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.789884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.789884 (E_RNA) where: Base-Base interactions energy: -261.811 where: short stacking energy: -116.446 Base-Backbone interact. energy: -1.590 local terms energy: -134.388819 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -337.059511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.059511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.059511 (E_RNA) where: Base-Base interactions energy: -212.676 where: short stacking energy: -108.644 Base-Backbone interact. energy: -0.855 local terms energy: -124.918228 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -26.803 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: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -361.789794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.789794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.789794 (E_RNA) where: Base-Base interactions energy: -243.754 where: short stacking energy: -107.479 Base-Backbone interact. energy: 1.692 local terms energy: -119.728430 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -26.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -303.199526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.199526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.199526 (E_RNA) where: Base-Base interactions energy: -185.795 where: short stacking energy: -94.796 Base-Backbone interact. energy: -0.318 local terms energy: -117.086839 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -24.157 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: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -293.702052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.702052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.702052 (E_RNA) where: Base-Base interactions energy: -178.927 where: short stacking energy: -92.370 Base-Backbone interact. energy: -0.674 local terms energy: -114.101843 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -20.913 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: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -251.606586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.606586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.606586 (E_RNA) where: Base-Base interactions energy: -136.371 where: short stacking energy: -73.847 Base-Backbone interact. energy: 0.123 local terms energy: -115.358355 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -17.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -134.800189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.800189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.800189 (E_RNA) where: Base-Base interactions energy: -38.943 where: short stacking energy: -37.888 Base-Backbone interact. energy: -1.078 local terms energy: -94.778688 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -127.824886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.824886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.824886 (E_RNA) where: Base-Base interactions energy: -46.049 where: short stacking energy: -42.986 Base-Backbone interact. energy: -0.532 local terms energy: -81.243646 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -2.907 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: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -503.058798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.058798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.058798 (E_RNA) where: Base-Base interactions energy: -351.635 where: short stacking energy: -134.920 Base-Backbone interact. energy: -0.178 local terms energy: -152.494942 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -425.969267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.969267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.969267 (E_RNA) where: Base-Base interactions energy: -278.672 where: short stacking energy: -110.672 Base-Backbone interact. energy: 0.450 local terms energy: -147.747233 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -401.937133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.937133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.937133 (E_RNA) where: Base-Base interactions energy: -271.767 where: short stacking energy: -118.844 Base-Backbone interact. energy: -0.798 local terms energy: -129.371970 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -347.589579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.589579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.589579 (E_RNA) where: Base-Base interactions energy: -208.887 where: short stacking energy: -105.995 Base-Backbone interact. energy: 0.172 local terms energy: -138.873811 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -354.539878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.539878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.539878 (E_RNA) where: Base-Base interactions energy: -233.326 where: short stacking energy: -106.430 Base-Backbone interact. energy: -1.350 local terms energy: -119.863760 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -300.254172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.254172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.254172 (E_RNA) where: Base-Base interactions energy: -181.517 where: short stacking energy: -95.780 Base-Backbone interact. energy: -0.681 local terms energy: -118.055892 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -18.022 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: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -294.442984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.442984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.442984 (E_RNA) where: Base-Base interactions energy: -173.359 where: short stacking energy: -76.343 Base-Backbone interact. energy: -0.192 local terms energy: -122.172723 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -17.281 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: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -265.315797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.315797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.315797 (E_RNA) where: Base-Base interactions energy: -152.525 where: short stacking energy: -90.425 Base-Backbone interact. energy: -0.661 local terms energy: -112.130454 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -155.146151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.146151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.146151 (E_RNA) where: Base-Base interactions energy: -59.485 where: short stacking energy: -53.818 Base-Backbone interact. energy: 2.041 local terms energy: -97.702318 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -126.523739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.523739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.523739 (E_RNA) where: Base-Base interactions energy: -40.948 where: short stacking energy: -40.587 Base-Backbone interact. energy: -1.279 local terms energy: -84.296232 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -2.300 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: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -507.848265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.848265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.848265 (E_RNA) where: Base-Base interactions energy: -352.415 where: short stacking energy: -140.001 Base-Backbone interact. energy: -0.211 local terms energy: -155.222545 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -408.836945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.836945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.836945 (E_RNA) where: Base-Base interactions energy: -284.102 where: short stacking energy: -122.249 Base-Backbone interact. energy: 1.731 local terms energy: -126.465042 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -21.359 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: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -399.221313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.221313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.221313 (E_RNA) where: Base-Base interactions energy: -272.003 where: short stacking energy: -117.803 Base-Backbone interact. energy: -1.690 local terms energy: -125.528765 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -24.834 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: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -381.507564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.507564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.507564 (E_RNA) where: Base-Base interactions energy: -239.255 where: short stacking energy: -118.677 Base-Backbone interact. energy: -0.137 local terms energy: -142.115533 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -325.993094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.993094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.993094 (E_RNA) where: Base-Base interactions energy: -200.490 where: short stacking energy: -100.824 Base-Backbone interact. energy: -0.140 local terms energy: -125.362664 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -26.495 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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -313.856353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.856353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.856353 (E_RNA) where: Base-Base interactions energy: -194.913 where: short stacking energy: -90.332 Base-Backbone interact. energy: -0.185 local terms energy: -118.757563 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -20.009 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: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -317.378927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.378927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.378927 (E_RNA) where: Base-Base interactions energy: -187.797 where: short stacking energy: -97.570 Base-Backbone interact. energy: -0.612 local terms energy: -128.970212 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -229.840662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.840662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.840662 (E_RNA) where: Base-Base interactions energy: -132.043 where: short stacking energy: -72.705 Base-Backbone interact. energy: -0.683 local terms energy: -97.114296 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -5.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -127.724599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.724599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.724599 (E_RNA) where: Base-Base interactions energy: -38.542 where: short stacking energy: -39.241 Base-Backbone interact. energy: -0.053 local terms energy: -89.129631 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -125.596804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.596804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.596804 (E_RNA) where: Base-Base interactions energy: -49.499 where: short stacking energy: -42.513 Base-Backbone interact. energy: -1.451 local terms energy: -75.793031 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -516.717213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.717213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.717213 (E_RNA) where: Base-Base interactions energy: -363.273 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.424 local terms energy: -153.020023 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -42.507 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: 32 Temperature: 0.950000 Total energy: -421.132053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.132053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.132053 (E_RNA) where: Base-Base interactions energy: -289.712 where: short stacking energy: -111.299 Base-Backbone interact. energy: 0.056 local terms energy: -131.476155 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -386.243916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.243916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.243916 (E_RNA) where: Base-Base interactions energy: -253.804 where: short stacking energy: -116.964 Base-Backbone interact. energy: -1.425 local terms energy: -131.014531 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -27.619 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: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -393.622130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.622130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.622130 (E_RNA) where: Base-Base interactions energy: -270.879 where: short stacking energy: -111.664 Base-Backbone interact. energy: -1.838 local terms energy: -120.905261 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -322.228559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.228559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.228559 (E_RNA) where: Base-Base interactions energy: -191.199 where: short stacking energy: -100.124 Base-Backbone interact. energy: 0.339 local terms energy: -131.369272 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -324.195233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.195233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.195233 (E_RNA) where: Base-Base interactions energy: -193.847 where: short stacking energy: -101.572 Base-Backbone interact. energy: -0.273 local terms energy: -130.074681 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -308.623566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.623566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.623566 (E_RNA) where: Base-Base interactions energy: -188.155 where: short stacking energy: -102.086 Base-Backbone interact. energy: -0.370 local terms energy: -120.098768 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -230.013194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.013194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.013194 (E_RNA) where: Base-Base interactions energy: -127.243 where: short stacking energy: -76.339 Base-Backbone interact. energy: -0.482 local terms energy: -102.800275 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -18.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -177.333353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.333353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.333353 (E_RNA) where: Base-Base interactions energy: -98.666 where: short stacking energy: -52.119 Base-Backbone interact. energy: -0.441 local terms energy: -78.226369 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: 1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -124.789281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.789281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.789281 (E_RNA) where: Base-Base interactions energy: -42.089 where: short stacking energy: -42.089 Base-Backbone interact. energy: 2.197 local terms energy: -84.897733 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: 6.153 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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -506.674746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.674746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.674746 (E_RNA) where: Base-Base interactions energy: -356.388 where: short stacking energy: -144.790 Base-Backbone interact. energy: -0.246 local terms energy: -150.041133 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -441.544774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.544774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.544774 (E_RNA) where: Base-Base interactions energy: -300.451 where: short stacking energy: -126.351 Base-Backbone interact. energy: -0.471 local terms energy: -140.623284 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -410.213952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.213952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.213952 (E_RNA) where: Base-Base interactions energy: -267.157 where: short stacking energy: -131.714 Base-Backbone interact. energy: -0.558 local terms energy: -142.499719 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -32.480 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: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -432.510853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.510853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.510853 (E_RNA) where: Base-Base interactions energy: -308.765 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.025 local terms energy: -123.720805 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -316.539565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.539565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.539565 (E_RNA) where: Base-Base interactions energy: -194.346 where: short stacking energy: -91.419 Base-Backbone interact. energy: -0.568 local terms energy: -121.626434 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -13.859 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: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -319.104395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.104395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.104395 (E_RNA) where: Base-Base interactions energy: -209.201 where: short stacking energy: -95.095 Base-Backbone interact. energy: -1.584 local terms energy: -108.318860 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -314.041620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.041620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.041620 (E_RNA) where: Base-Base interactions energy: -203.421 where: short stacking energy: -91.722 Base-Backbone interact. energy: -0.463 local terms energy: -110.158560 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -22.050 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: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -236.996918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.996918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.996918 (E_RNA) where: Base-Base interactions energy: -130.687 where: short stacking energy: -77.626 Base-Backbone interact. energy: -0.192 local terms energy: -106.118186 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -198.897628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.897628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.897628 (E_RNA) where: Base-Base interactions energy: -101.203 where: short stacking energy: -47.553 Base-Backbone interact. energy: 1.011 local terms energy: -98.705203 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: 0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -144.321124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.321124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.321124 (E_RNA) where: Base-Base interactions energy: -53.689 where: short stacking energy: -52.704 Base-Backbone interact. energy: -1.473 local terms energy: -89.158635 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -7.864 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: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -506.730016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.730016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.730016 (E_RNA) where: Base-Base interactions energy: -360.112 where: short stacking energy: -139.710 Base-Backbone interact. energy: -0.850 local terms energy: -145.767735 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -446.557434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.557434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.557434 (E_RNA) where: Base-Base interactions energy: -300.501 where: short stacking energy: -125.881 Base-Backbone interact. energy: -1.380 local terms energy: -144.675911 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -22.845 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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -466.118638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.118638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.118638 (E_RNA) where: Base-Base interactions energy: -324.578 where: short stacking energy: -123.037 Base-Backbone interact. energy: 1.889 local terms energy: -143.429020 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -381.990791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.990791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.990791 (E_RNA) where: Base-Base interactions energy: -253.130 where: short stacking energy: -122.964 Base-Backbone interact. energy: -0.458 local terms energy: -128.402285 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -30.315 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -350.243339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.243339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.243339 (E_RNA) where: Base-Base interactions energy: -219.916 where: short stacking energy: -107.719 Base-Backbone interact. energy: -0.977 local terms energy: -129.766416 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -321.549715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.549715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.549715 (E_RNA) where: Base-Base interactions energy: -203.357 where: short stacking energy: -97.693 Base-Backbone interact. energy: -0.468 local terms energy: -117.724789 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -343.237249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.237249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.237249 (E_RNA) where: Base-Base interactions energy: -220.026 where: short stacking energy: -102.119 Base-Backbone interact. energy: -0.752 local terms energy: -122.459141 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -26.175 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: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -236.930033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.930033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.930033 (E_RNA) where: Base-Base interactions energy: -135.240 where: short stacking energy: -70.805 Base-Backbone interact. energy: -0.816 local terms energy: -100.874039 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -13.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -172.109121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.109121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.109121 (E_RNA) where: Base-Base interactions energy: -83.639 where: short stacking energy: -42.894 Base-Backbone interact. energy: -0.346 local terms energy: -88.123825 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -0.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -133.837936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.837936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.837936 (E_RNA) where: Base-Base interactions energy: -49.223 where: short stacking energy: -41.013 Base-Backbone interact. energy: -0.600 local terms energy: -84.014212 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -6.471 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: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -512.306837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.306837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.306837 (E_RNA) where: Base-Base interactions energy: -356.364 where: short stacking energy: -143.911 Base-Backbone interact. energy: -0.459 local terms energy: -155.483610 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -42.007 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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -475.813168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.813168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.813168 (E_RNA) where: Base-Base interactions energy: -331.429 where: short stacking energy: -124.693 Base-Backbone interact. energy: -1.837 local terms energy: -142.546854 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -30.742 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: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -420.844257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.844257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.844257 (E_RNA) where: Base-Base interactions energy: -283.262 where: short stacking energy: -118.539 Base-Backbone interact. energy: -0.502 local terms energy: -137.080529 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -359.952680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.952680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.952680 (E_RNA) where: Base-Base interactions energy: -231.952 where: short stacking energy: -107.784 Base-Backbone interact. energy: -0.615 local terms energy: -128.068532 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -16.403 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: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -356.184007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.184007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.184007 (E_RNA) where: Base-Base interactions energy: -238.866 where: short stacking energy: -114.317 Base-Backbone interact. energy: -0.339 local terms energy: -119.703194 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -14.366 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: 2.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -325.157838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.157838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.157838 (E_RNA) where: Base-Base interactions energy: -201.539 where: short stacking energy: -99.494 Base-Backbone interact. energy: -0.341 local terms energy: -123.277984 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -21.675 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: 35 Temperature: 1.200000 Total energy: -334.484116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.484116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.484116 (E_RNA) where: Base-Base interactions energy: -230.351 where: short stacking energy: -81.604 Base-Backbone interact. energy: -0.406 local terms energy: -103.727183 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -17.851 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: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -227.259797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.259797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.259797 (E_RNA) where: Base-Base interactions energy: -124.841 where: short stacking energy: -70.225 Base-Backbone interact. energy: -1.007 local terms energy: -101.411669 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -12.409 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -127.447377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.447377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.447377 (E_RNA) where: Base-Base interactions energy: -37.678 where: short stacking energy: -37.584 Base-Backbone interact. energy: -0.323 local terms energy: -89.446926 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -7.218 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: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -143.074820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.074820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.074820 (E_RNA) where: Base-Base interactions energy: -57.339 where: short stacking energy: -44.522 Base-Backbone interact. energy: -0.521 local terms energy: -85.214652 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -476.786573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.786573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.786573 (E_RNA) where: Base-Base interactions energy: -337.886 where: short stacking energy: -136.938 Base-Backbone interact. energy: 1.536 local terms energy: -140.436695 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -509.541248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.541248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.541248 (E_RNA) where: Base-Base interactions energy: -359.267 where: short stacking energy: -144.126 Base-Backbone interact. energy: -0.286 local terms energy: -149.988517 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -422.445750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.445750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.445750 (E_RNA) where: Base-Base interactions energy: -288.726 where: short stacking energy: -116.452 Base-Backbone interact. energy: 2.288 local terms energy: -136.008483 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -346.483516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.483516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.483516 (E_RNA) where: Base-Base interactions energy: -229.247 where: short stacking energy: -104.641 Base-Backbone interact. energy: -0.382 local terms energy: -116.854933 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -330.568332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.568332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.568332 (E_RNA) where: Base-Base interactions energy: -203.493 where: short stacking energy: -109.953 Base-Backbone interact. energy: -0.134 local terms energy: -126.941003 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -29.082 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: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -341.376516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.376516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.376516 (E_RNA) where: Base-Base interactions energy: -231.671 where: short stacking energy: -91.204 Base-Backbone interact. energy: -1.594 local terms energy: -108.111304 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -349.184303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.184303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.184303 (E_RNA) where: Base-Base interactions energy: -222.727 where: short stacking energy: -100.769 Base-Backbone interact. energy: -0.945 local terms energy: -125.511377 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -245.129075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.129075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.129075 (E_RNA) where: Base-Base interactions energy: -149.243 where: short stacking energy: -81.092 Base-Backbone interact. energy: -0.647 local terms energy: -95.238951 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -12.494 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: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -146.589759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.589759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.589759 (E_RNA) where: Base-Base interactions energy: -62.548 where: short stacking energy: -55.081 Base-Backbone interact. energy: -0.248 local terms energy: -83.826289 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -3.352 tors. eta vs tors. theta energy: -9.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -134.433675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.433675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.433675 (E_RNA) where: Base-Base interactions energy: -53.253 where: short stacking energy: -40.264 Base-Backbone interact. energy: -0.347 local terms energy: -80.834094 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -12.641 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -474.398024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.398024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.398024 (E_RNA) where: Base-Base interactions energy: -338.078 where: short stacking energy: -137.882 Base-Backbone interact. energy: -0.224 local terms energy: -136.096104 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -504.006522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.006522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.006522 (E_RNA) where: Base-Base interactions energy: -354.337 where: short stacking energy: -150.858 Base-Backbone interact. energy: -0.750 local terms energy: -148.919934 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -43.826 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -407.684651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.684651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.684651 (E_RNA) where: Base-Base interactions energy: -273.995 where: short stacking energy: -105.998 Base-Backbone interact. energy: -0.276 local terms energy: -133.413534 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -362.937571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.937571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.937571 (E_RNA) where: Base-Base interactions energy: -234.835 where: short stacking energy: -111.045 Base-Backbone interact. energy: -0.303 local terms energy: -128.132991 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -29.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -322.113536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.113536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.113536 (E_RNA) where: Base-Base interactions energy: -190.881 where: short stacking energy: -103.168 Base-Backbone interact. energy: -0.234 local terms energy: -130.997962 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -367.896037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.896037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.896037 (E_RNA) where: Base-Base interactions energy: -246.490 where: short stacking energy: -98.566 Base-Backbone interact. energy: -0.348 local terms energy: -121.057726 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -335.747422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.747422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.747422 (E_RNA) where: Base-Base interactions energy: -228.570 where: short stacking energy: -99.283 Base-Backbone interact. energy: 1.075 local terms energy: -108.252161 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -17.053 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: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -247.540208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.540208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.540208 (E_RNA) where: Base-Base interactions energy: -154.415 where: short stacking energy: -67.298 Base-Backbone interact. energy: -0.045 local terms energy: -93.079524 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -12.175 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -140.587351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.587351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.587351 (E_RNA) where: Base-Base interactions energy: -57.979 where: short stacking energy: -38.565 Base-Backbone interact. energy: 0.526 local terms energy: -83.816929 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -15.443 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: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -138.992326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.992326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.992326 (E_RNA) where: Base-Base interactions energy: -41.019 where: short stacking energy: -35.470 Base-Backbone interact. energy: -1.506 local terms energy: -96.466698 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -3.228 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: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -475.882261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.882261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.882261 (E_RNA) where: Base-Base interactions energy: -325.377 where: short stacking energy: -129.774 Base-Backbone interact. energy: -0.243 local terms energy: -150.262768 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -507.041947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.041947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.041947 (E_RNA) where: Base-Base interactions energy: -362.756 where: short stacking energy: -147.662 Base-Backbone interact. energy: -0.703 local terms energy: -143.583286 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -397.822028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.822028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.822028 (E_RNA) where: Base-Base interactions energy: -268.328 where: short stacking energy: -120.266 Base-Backbone interact. energy: -0.644 local terms energy: -128.850881 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -370.546163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.546163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.546163 (E_RNA) where: Base-Base interactions energy: -239.897 where: short stacking energy: -104.236 Base-Backbone interact. energy: 1.346 local terms energy: -133.343429 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -348.789620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.789620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.789620 (E_RNA) where: Base-Base interactions energy: -224.848 where: short stacking energy: -105.663 Base-Backbone interact. energy: -0.181 local terms energy: -123.760788 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -312.537587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.537587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.537587 (E_RNA) where: Base-Base interactions energy: -189.107 where: short stacking energy: -99.281 Base-Backbone interact. energy: -0.371 local terms energy: -123.059368 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -25.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -336.036754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.036754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.036754 (E_RNA) where: Base-Base interactions energy: -214.877 where: short stacking energy: -98.106 Base-Backbone interact. energy: -0.089 local terms energy: -121.070321 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -18.819 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: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -227.084182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.084182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.084182 (E_RNA) where: Base-Base interactions energy: -133.984 where: short stacking energy: -69.489 Base-Backbone interact. energy: -0.679 local terms energy: -92.421089 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -8.293 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: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -153.458703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.458703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.458703 (E_RNA) where: Base-Base interactions energy: -53.733 where: short stacking energy: -43.148 Base-Backbone interact. energy: -0.517 local terms energy: -99.209078 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -9.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -152.538150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.538150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.538150 (E_RNA) where: Base-Base interactions energy: -62.685 where: short stacking energy: -59.320 Base-Backbone interact. energy: -0.480 local terms energy: -90.113540 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -2.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -481.159152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.159152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.159152 (E_RNA) where: Base-Base interactions energy: -336.989 where: short stacking energy: -136.357 Base-Backbone interact. energy: -0.213 local terms energy: -143.957174 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -513.157443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.157443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.157443 (E_RNA) where: Base-Base interactions energy: -364.305 where: short stacking energy: -142.143 Base-Backbone interact. energy: -0.784 local terms energy: -148.068295 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -406.364051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.364051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.364051 (E_RNA) where: Base-Base interactions energy: -269.755 where: short stacking energy: -115.348 Base-Backbone interact. energy: 0.953 local terms energy: -137.561247 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -395.159325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.159325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.159325 (E_RNA) where: Base-Base interactions energy: -252.386 where: short stacking energy: -115.435 Base-Backbone interact. energy: -0.817 local terms energy: -142.008701 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -349.003885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.003885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.003885 (E_RNA) where: Base-Base interactions energy: -228.758 where: short stacking energy: -103.280 Base-Backbone interact. energy: -0.676 local terms energy: -119.569404 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -354.822701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.822701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.822701 (E_RNA) where: Base-Base interactions energy: -241.061 where: short stacking energy: -113.334 Base-Backbone interact. energy: 5.861 local terms energy: -119.621797 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -25.945 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: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -307.176519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.176519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.176519 (E_RNA) where: Base-Base interactions energy: -182.912 where: short stacking energy: -93.232 Base-Backbone interact. energy: -0.295 local terms energy: -123.969650 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -229.083415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.083415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.083415 (E_RNA) where: Base-Base interactions energy: -127.350 where: short stacking energy: -67.254 Base-Backbone interact. energy: -1.327 local terms energy: -100.406544 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -156.149899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.149899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.149899 (E_RNA) where: Base-Base interactions energy: -58.540 where: short stacking energy: -48.679 Base-Backbone interact. energy: -0.355 local terms energy: -97.254335 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -6.083 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: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -136.916851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.916851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.916851 (E_RNA) where: Base-Base interactions energy: -60.325 where: short stacking energy: -51.929 Base-Backbone interact. energy: -0.301 local terms energy: -77.133997 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: 0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -512.607214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.607214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.607214 (E_RNA) where: Base-Base interactions energy: -357.010 where: short stacking energy: -147.091 Base-Backbone interact. energy: -0.179 local terms energy: -155.418417 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -455.410326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.410326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.410326 (E_RNA) where: Base-Base interactions energy: -323.035 where: short stacking energy: -121.676 Base-Backbone interact. energy: -0.598 local terms energy: -131.777264 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -30.265 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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -411.835904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.835904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.835904 (E_RNA) where: Base-Base interactions energy: -274.598 where: short stacking energy: -118.761 Base-Backbone interact. energy: -0.768 local terms energy: -136.470829 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -32.578 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: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -386.371776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.371776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.371776 (E_RNA) where: Base-Base interactions energy: -237.791 where: short stacking energy: -112.814 Base-Backbone interact. energy: -1.956 local terms energy: -146.624292 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -360.086222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.086222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.086222 (E_RNA) where: Base-Base interactions energy: -229.994 where: short stacking energy: -95.507 Base-Backbone interact. energy: 0.400 local terms energy: -130.492272 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -20.135 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: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -370.219076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.219076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.219076 (E_RNA) where: Base-Base interactions energy: -244.737 where: short stacking energy: -112.957 Base-Backbone interact. energy: -0.123 local terms energy: -125.359155 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -285.108538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.108538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.108538 (E_RNA) where: Base-Base interactions energy: -176.664 where: short stacking energy: -84.631 Base-Backbone interact. energy: 1.037 local terms energy: -109.481026 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -248.978831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.978831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.978831 (E_RNA) where: Base-Base interactions energy: -157.877 where: short stacking energy: -84.920 Base-Backbone interact. energy: -0.393 local terms energy: -90.709509 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -11.019 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: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -132.016779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.016779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.016779 (E_RNA) where: Base-Base interactions energy: -37.605 where: short stacking energy: -28.886 Base-Backbone interact. energy: -0.390 local terms energy: -94.022450 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: 2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -137.868117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.868117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.868117 (E_RNA) where: Base-Base interactions energy: -49.288 where: short stacking energy: -47.329 Base-Backbone interact. energy: -0.423 local terms energy: -88.259865 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -512.366968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.366968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.366968 (E_RNA) where: Base-Base interactions energy: -349.735 where: short stacking energy: -141.165 Base-Backbone interact. energy: -0.174 local terms energy: -162.457469 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -455.619472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.619472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.619472 (E_RNA) where: Base-Base interactions energy: -318.411 where: short stacking energy: -131.756 Base-Backbone interact. energy: -2.369 local terms energy: -134.839115 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -32.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -402.780250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.780250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.780250 (E_RNA) where: Base-Base interactions energy: -269.395 where: short stacking energy: -116.600 Base-Backbone interact. energy: -0.650 local terms energy: -132.734660 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -410.478761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.478761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.478761 (E_RNA) where: Base-Base interactions energy: -261.556 where: short stacking energy: -126.249 Base-Backbone interact. energy: -0.050 local terms energy: -148.872785 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -358.046342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.046342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.046342 (E_RNA) where: Base-Base interactions energy: -229.268 where: short stacking energy: -112.206 Base-Backbone interact. energy: -1.313 local terms energy: -127.465228 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -24.514 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: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -348.499519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.499519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.499519 (E_RNA) where: Base-Base interactions energy: -224.570 where: short stacking energy: -94.191 Base-Backbone interact. energy: -0.423 local terms energy: -123.506324 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -19.293 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: 41 Temperature: 1.200000 Total energy: -300.462766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.462766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.462766 (E_RNA) where: Base-Base interactions energy: -169.589 where: short stacking energy: -89.736 Base-Backbone interact. energy: -0.259 local terms energy: -130.614196 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -240.085504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.085504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.085504 (E_RNA) where: Base-Base interactions energy: -145.899 where: short stacking energy: -90.579 Base-Backbone interact. energy: -0.151 local terms energy: -95.101688 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -13.213 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: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -138.589957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.589957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.589957 (E_RNA) where: Base-Base interactions energy: -45.068 where: short stacking energy: -35.266 Base-Backbone interact. energy: 0.566 local terms energy: -94.087873 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -138.376915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.376915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.376915 (E_RNA) where: Base-Base interactions energy: -59.159 where: short stacking energy: -38.219 Base-Backbone interact. energy: 1.682 local terms energy: -80.904081 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: 1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -523.188393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.188393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.188393 (E_RNA) where: Base-Base interactions energy: -368.238 where: short stacking energy: -146.550 Base-Backbone interact. energy: -1.479 local terms energy: -153.471566 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -41.060 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: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -441.877373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.877373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.877373 (E_RNA) where: Base-Base interactions energy: -317.824 where: short stacking energy: -131.639 Base-Backbone interact. energy: 0.196 local terms energy: -124.248896 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -31.507 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: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -411.505254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.505254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.505254 (E_RNA) where: Base-Base interactions energy: -266.381 where: short stacking energy: -124.512 Base-Backbone interact. energy: -0.447 local terms energy: -144.677527 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -386.071178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.071178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.071178 (E_RNA) where: Base-Base interactions energy: -247.920 where: short stacking energy: -97.042 Base-Backbone interact. energy: -0.306 local terms energy: -137.845036 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -353.332753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.332753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.332753 (E_RNA) where: Base-Base interactions energy: -236.894 where: short stacking energy: -103.955 Base-Backbone interact. energy: -0.801 local terms energy: -115.637543 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -352.667344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.667344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.667344 (E_RNA) where: Base-Base interactions energy: -231.267 where: short stacking energy: -102.868 Base-Backbone interact. energy: 1.353 local terms energy: -122.976651 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -277.167777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.167777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.167777 (E_RNA) where: Base-Base interactions energy: -164.911 where: short stacking energy: -79.660 Base-Backbone interact. energy: -0.315 local terms energy: -111.941721 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -249.380362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.380362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.380362 (E_RNA) where: Base-Base interactions energy: -136.926 where: short stacking energy: -72.495 Base-Backbone interact. energy: -0.131 local terms energy: -112.323201 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -11.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -153.111522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.111522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.111522 (E_RNA) where: Base-Base interactions energy: -59.283 where: short stacking energy: -32.480 Base-Backbone interact. energy: -1.443 local terms energy: -92.385712 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: 2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -138.624399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.624399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.624399 (E_RNA) where: Base-Base interactions energy: -63.475 where: short stacking energy: -55.565 Base-Backbone interact. energy: -0.679 local terms energy: -74.469825 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -11.901 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -516.529592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.529592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.529592 (E_RNA) where: Base-Base interactions energy: -362.701 where: short stacking energy: -146.336 Base-Backbone interact. energy: -1.259 local terms energy: -152.569325 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -440.270330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.270330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.270330 (E_RNA) where: Base-Base interactions energy: -309.020 where: short stacking energy: -131.297 Base-Backbone interact. energy: -0.624 local terms energy: -130.626281 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -389.590929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.590929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.590929 (E_RNA) where: Base-Base interactions energy: -255.906 where: short stacking energy: -110.547 Base-Backbone interact. energy: -0.143 local terms energy: -133.542260 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -28.777 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: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -374.981789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.981789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.981789 (E_RNA) where: Base-Base interactions energy: -252.820 where: short stacking energy: -111.575 Base-Backbone interact. energy: 3.054 local terms energy: -125.216449 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -379.544866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.544866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.544866 (E_RNA) where: Base-Base interactions energy: -254.002 where: short stacking energy: -94.954 Base-Backbone interact. energy: -0.817 local terms energy: -124.726130 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -308.110789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.110789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.110789 (E_RNA) where: Base-Base interactions energy: -195.771 where: short stacking energy: -97.218 Base-Backbone interact. energy: -0.461 local terms energy: -111.878402 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -339.966014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.966014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.966014 (E_RNA) where: Base-Base interactions energy: -213.901 where: short stacking energy: -94.946 Base-Backbone interact. energy: 1.162 local terms energy: -127.307568 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -214.981087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.981087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.981087 (E_RNA) where: Base-Base interactions energy: -109.751 where: short stacking energy: -63.896 Base-Backbone interact. energy: -0.483 local terms energy: -104.746926 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -15.968 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: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -158.911394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.911394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.911394 (E_RNA) where: Base-Base interactions energy: -60.065 where: short stacking energy: -53.034 Base-Backbone interact. energy: -0.797 local terms energy: -98.049525 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -9.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -131.375809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.375809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.375809 (E_RNA) where: Base-Base interactions energy: -46.517 where: short stacking energy: -45.439 Base-Backbone interact. energy: -1.659 local terms energy: -83.199962 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: 5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -520.259182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.259182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.259182 (E_RNA) where: Base-Base interactions energy: -358.209 where: short stacking energy: -142.954 Base-Backbone interact. energy: -0.025 local terms energy: -162.025518 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -447.613359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.613359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.613359 (E_RNA) where: Base-Base interactions energy: -302.014 where: short stacking energy: -121.812 Base-Backbone interact. energy: -1.303 local terms energy: -144.296660 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -31.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -409.240484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.240484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.240484 (E_RNA) where: Base-Base interactions energy: -264.447 where: short stacking energy: -134.608 Base-Backbone interact. energy: -0.014 local terms energy: -144.779534 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -391.699747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.699747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.699747 (E_RNA) where: Base-Base interactions energy: -266.810 where: short stacking energy: -122.461 Base-Backbone interact. energy: -0.793 local terms energy: -124.097117 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -366.889907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.889907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.889907 (E_RNA) where: Base-Base interactions energy: -246.002 where: short stacking energy: -103.218 Base-Backbone interact. energy: -0.512 local terms energy: -120.376147 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -331.584243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.584243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.584243 (E_RNA) where: Base-Base interactions energy: -208.756 where: short stacking energy: -93.434 Base-Backbone interact. energy: -0.866 local terms energy: -121.963062 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -15.102 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: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -351.404998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.404998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.404998 (E_RNA) where: Base-Base interactions energy: -232.939 where: short stacking energy: -104.322 Base-Backbone interact. energy: 0.752 local terms energy: -119.217906 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -240.884358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.884358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.884358 (E_RNA) where: Base-Base interactions energy: -145.333 where: short stacking energy: -78.226 Base-Backbone interact. energy: -0.584 local terms energy: -95.943488 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -9.418 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: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -144.469656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.469656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.469656 (E_RNA) where: Base-Base interactions energy: -55.282 where: short stacking energy: -24.208 Base-Backbone interact. energy: -0.493 local terms energy: -88.695178 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: 0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -135.967068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.967068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.967068 (E_RNA) where: Base-Base interactions energy: -45.921 where: short stacking energy: -45.921 Base-Backbone interact. energy: 0.047 local terms energy: -90.093475 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -14.329 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: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -518.507791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.507791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.507791 (E_RNA) where: Base-Base interactions energy: -354.416 where: short stacking energy: -143.350 Base-Backbone interact. energy: -0.395 local terms energy: -163.696558 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -47.320 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: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -426.647521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.647521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.647521 (E_RNA) where: Base-Base interactions energy: -285.796 where: short stacking energy: -137.467 Base-Backbone interact. energy: -0.160 local terms energy: -140.692447 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -430.355842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.355842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.355842 (E_RNA) where: Base-Base interactions energy: -300.950 where: short stacking energy: -109.689 Base-Backbone interact. energy: 3.037 local terms energy: -132.443028 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -404.301783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.301783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.301783 (E_RNA) where: Base-Base interactions energy: -269.793 where: short stacking energy: -107.459 Base-Backbone interact. energy: -2.218 local terms energy: -132.290979 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -23.324 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: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -360.657956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.657956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.657956 (E_RNA) where: Base-Base interactions energy: -229.702 where: short stacking energy: -102.601 Base-Backbone interact. energy: 0.266 local terms energy: -131.222068 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -28.928 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: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -344.355109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.355109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.355109 (E_RNA) where: Base-Base interactions energy: -228.570 where: short stacking energy: -101.854 Base-Backbone interact. energy: 0.158 local terms energy: -115.942644 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -24.423 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: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -312.600226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.600226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.600226 (E_RNA) where: Base-Base interactions energy: -193.894 where: short stacking energy: -85.214 Base-Backbone interact. energy: -0.130 local terms energy: -118.576038 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -236.807429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.807429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.807429 (E_RNA) where: Base-Base interactions energy: -140.708 where: short stacking energy: -61.185 Base-Backbone interact. energy: 1.995 local terms energy: -98.095008 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -145.497919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.497919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.497919 (E_RNA) where: Base-Base interactions energy: -55.832 where: short stacking energy: -52.172 Base-Backbone interact. energy: -0.005 local terms energy: -89.660507 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: 4.930 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: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -141.411541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.411541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.411541 (E_RNA) where: Base-Base interactions energy: -72.173 where: short stacking energy: -49.885 Base-Backbone interact. energy: 2.148 local terms energy: -71.386476 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -10.832 flat angles P-C4'-P energy: -10.017 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -518.222958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.222958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.222958 (E_RNA) where: Base-Base interactions energy: -355.580 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.645 local terms energy: -161.998068 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -441.302182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.302182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.302182 (E_RNA) where: Base-Base interactions energy: -294.200 where: short stacking energy: -141.161 Base-Backbone interact. energy: -1.498 local terms energy: -145.604508 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -34.895 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: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -407.019466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.019466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.019466 (E_RNA) where: Base-Base interactions energy: -272.473 where: short stacking energy: -114.852 Base-Backbone interact. energy: -0.790 local terms energy: -133.756915 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -423.502601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.502601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.502601 (E_RNA) where: Base-Base interactions energy: -297.473 where: short stacking energy: -110.422 Base-Backbone interact. energy: -1.573 local terms energy: -124.456983 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -368.521944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.521944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.521944 (E_RNA) where: Base-Base interactions energy: -241.914 where: short stacking energy: -104.360 Base-Backbone interact. energy: -1.091 local terms energy: -125.516566 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -20.139 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: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -335.277607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.277607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.277607 (E_RNA) where: Base-Base interactions energy: -224.853 where: short stacking energy: -88.839 Base-Backbone interact. energy: 3.201 local terms energy: -113.625594 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -276.924426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.924426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.924426 (E_RNA) where: Base-Base interactions energy: -159.428 where: short stacking energy: -82.067 Base-Backbone interact. energy: -0.712 local terms energy: -116.784733 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -14.741 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: 46 Temperature: 1.250000 Total energy: -288.899719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.899719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.899719 (E_RNA) where: Base-Base interactions energy: -179.672 where: short stacking energy: -105.028 Base-Backbone interact. energy: 1.109 local terms energy: -110.336401 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -18.699 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: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -147.465073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.465073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.465073 (E_RNA) where: Base-Base interactions energy: -68.618 where: short stacking energy: -60.172 Base-Backbone interact. energy: -0.618 local terms energy: -78.229108 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -0.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -121.856238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.856238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.856238 (E_RNA) where: Base-Base interactions energy: -47.808 where: short stacking energy: -43.832 Base-Backbone interact. energy: 0.140 local terms energy: -74.899645 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -519.153169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.153169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.153169 (E_RNA) where: Base-Base interactions energy: -357.296 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.089 local terms energy: -161.768497 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -431.390094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.390094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.390094 (E_RNA) where: Base-Base interactions energy: -286.446 where: short stacking energy: -121.239 Base-Backbone interact. energy: -0.057 local terms energy: -144.887025 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -413.143946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.143946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.143946 (E_RNA) where: Base-Base interactions energy: -275.562 where: short stacking energy: -126.299 Base-Backbone interact. energy: -0.362 local terms energy: -137.219935 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -439.809488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.809488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.809488 (E_RNA) where: Base-Base interactions energy: -312.522 where: short stacking energy: -119.616 Base-Backbone interact. energy: -0.612 local terms energy: -126.674776 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -18.739 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: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -374.395874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.395874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.395874 (E_RNA) where: Base-Base interactions energy: -243.974 where: short stacking energy: -114.195 Base-Backbone interact. energy: -0.132 local terms energy: -130.290385 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -303.197771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.197771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.197771 (E_RNA) where: Base-Base interactions energy: -178.615 where: short stacking energy: -93.706 Base-Backbone interact. energy: -0.959 local terms energy: -124.032592 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -17.911 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: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -315.008680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.008680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.008680 (E_RNA) where: Base-Base interactions energy: -198.356 where: short stacking energy: -85.982 Base-Backbone interact. energy: -0.558 local terms energy: -116.398668 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -16.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -259.013520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.013520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.013520 (E_RNA) where: Base-Base interactions energy: -160.712 where: short stacking energy: -73.053 Base-Backbone interact. energy: -0.465 local terms energy: -99.264378 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -149.817927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.817927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.817927 (E_RNA) where: Base-Base interactions energy: -54.635 where: short stacking energy: -42.680 Base-Backbone interact. energy: -0.244 local terms energy: -94.938656 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -4.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -132.844469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.844469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.844469 (E_RNA) where: Base-Base interactions energy: -47.913 where: short stacking energy: -35.631 Base-Backbone interact. energy: 0.566 local terms energy: -85.496583 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: 2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -515.165779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.165779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.165779 (E_RNA) where: Base-Base interactions energy: -349.863 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.209 local terms energy: -165.094207 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -422.009813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.009813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.009813 (E_RNA) where: Base-Base interactions energy: -281.722 where: short stacking energy: -126.434 Base-Backbone interact. energy: -0.175 local terms energy: -140.893865 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -456.508684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.508684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.508684 (E_RNA) where: Base-Base interactions energy: -324.736 where: short stacking energy: -130.110 Base-Backbone interact. energy: -0.266 local terms energy: -131.507017 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -30.846 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: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -405.228116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.228116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.228116 (E_RNA) where: Base-Base interactions energy: -271.498 where: short stacking energy: -123.299 Base-Backbone interact. energy: 1.999 local terms energy: -135.728924 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -358.474438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.474438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.474438 (E_RNA) where: Base-Base interactions energy: -243.779 where: short stacking energy: -118.036 Base-Backbone interact. energy: -0.257 local terms energy: -114.438547 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -30.146 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: 48 Temperature: 1.150000 Total energy: -295.042588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.042588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.042588 (E_RNA) where: Base-Base interactions energy: -176.678 where: short stacking energy: -101.524 Base-Backbone interact. energy: -1.471 local terms energy: -116.894326 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -18.039 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: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -353.650618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.650618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.650618 (E_RNA) where: Base-Base interactions energy: -238.838 where: short stacking energy: -98.647 Base-Backbone interact. energy: 1.156 local terms energy: -115.968585 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -13.472 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: 48 Temperature: 1.250000 Total energy: -278.037220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.037220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.037220 (E_RNA) where: Base-Base interactions energy: -165.267 where: short stacking energy: -78.466 Base-Backbone interact. energy: -1.030 local terms energy: -111.740329 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -22.618 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: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -166.895781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.895781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.895781 (E_RNA) where: Base-Base interactions energy: -78.756 where: short stacking energy: -58.615 Base-Backbone interact. energy: 1.370 local terms energy: -89.510375 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: 0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -132.000643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.000643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.000643 (E_RNA) where: Base-Base interactions energy: -55.873 where: short stacking energy: -47.828 Base-Backbone interact. energy: -0.610 local terms energy: -77.593783 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: 0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -513.917911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.917911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.917911 (E_RNA) where: Base-Base interactions energy: -358.448 where: short stacking energy: -147.912 Base-Backbone interact. energy: -1.009 local terms energy: -154.460767 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -454.388594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.388594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.388594 (E_RNA) where: Base-Base interactions energy: -306.352 where: short stacking energy: -118.486 Base-Backbone interact. energy: -1.009 local terms energy: -147.027329 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -35.374 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: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -427.662994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.662994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.662994 (E_RNA) where: Base-Base interactions energy: -302.422 where: short stacking energy: -121.158 Base-Backbone interact. energy: -0.302 local terms energy: -124.938774 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -369.443352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.443352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.443352 (E_RNA) where: Base-Base interactions energy: -232.544 where: short stacking energy: -108.151 Base-Backbone interact. energy: -0.667 local terms energy: -136.231834 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -362.922943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.922943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.922943 (E_RNA) where: Base-Base interactions energy: -229.893 where: short stacking energy: -108.901 Base-Backbone interact. energy: -0.058 local terms energy: -132.971503 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -359.920230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.920230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.920230 (E_RNA) where: Base-Base interactions energy: -246.890 where: short stacking energy: -110.972 Base-Backbone interact. energy: -0.697 local terms energy: -112.332562 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -278.117732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.117732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.117732 (E_RNA) where: Base-Base interactions energy: -159.852 where: short stacking energy: -89.476 Base-Backbone interact. energy: -0.146 local terms energy: -118.119976 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -24.106 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: 49 Temperature: 1.250000 Total energy: -277.078385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.078385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.078385 (E_RNA) where: Base-Base interactions energy: -179.818 where: short stacking energy: -86.333 Base-Backbone interact. energy: 0.691 local terms energy: -97.951460 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -148.491357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.491357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.491357 (E_RNA) where: Base-Base interactions energy: -49.233 where: short stacking energy: -45.837 Base-Backbone interact. energy: -0.250 local terms energy: -99.007845 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -133.430107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.430107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.430107 (E_RNA) where: Base-Base interactions energy: -46.013 where: short stacking energy: -46.013 Base-Backbone interact. energy: 2.727 local terms energy: -90.144059 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: 0.604 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: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -502.754984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.754984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.754984 (E_RNA) where: Base-Base interactions energy: -360.156 where: short stacking energy: -140.565 Base-Backbone interact. energy: -1.020 local terms energy: -142.178566 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -474.676462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.676462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.676462 (E_RNA) where: Base-Base interactions energy: -328.469 where: short stacking energy: -130.337 Base-Backbone interact. energy: -0.225 local terms energy: -145.982849 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -419.031700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.031700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.031700 (E_RNA) where: Base-Base interactions energy: -274.471 where: short stacking energy: -121.612 Base-Backbone interact. energy: -0.612 local terms energy: -143.947959 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -378.977116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.977116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.977116 (E_RNA) where: Base-Base interactions energy: -243.848 where: short stacking energy: -113.814 Base-Backbone interact. energy: -1.255 local terms energy: -134.956213 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -354.496080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.496080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.496080 (E_RNA) where: Base-Base interactions energy: -229.136 where: short stacking energy: -101.495 Base-Backbone interact. energy: 0.290 local terms energy: -125.649932 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -365.034138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.034138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.034138 (E_RNA) where: Base-Base interactions energy: -233.114 where: short stacking energy: -113.876 Base-Backbone interact. energy: -0.544 local terms energy: -131.376302 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -28.855 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: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -285.565643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.565643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.565643 (E_RNA) where: Base-Base interactions energy: -165.056 where: short stacking energy: -74.283 Base-Backbone interact. energy: -0.298 local terms energy: -120.211429 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -13.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -232.321417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.321417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.321417 (E_RNA) where: Base-Base interactions energy: -131.754 where: short stacking energy: -77.742 Base-Backbone interact. energy: -0.196 local terms energy: -100.370665 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -168.553006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.553006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.553006 (E_RNA) where: Base-Base interactions energy: -79.684 where: short stacking energy: -37.665 Base-Backbone interact. energy: 0.067 local terms energy: -88.936566 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: 0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -170.975000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.975000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.975000 (E_RNA) where: Base-Base interactions energy: -82.348 where: short stacking energy: -43.754 Base-Backbone interact. energy: 2.200 local terms energy: -90.827071 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: 0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -503.335902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.335902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.335902 (E_RNA) where: Base-Base interactions energy: -354.957 where: short stacking energy: -140.802 Base-Backbone interact. energy: -0.533 local terms energy: -147.845474 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -40.772 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: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -477.120661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.120661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.120661 (E_RNA) where: Base-Base interactions energy: -332.952 where: short stacking energy: -135.784 Base-Backbone interact. energy: 0.449 local terms energy: -144.618177 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -407.146354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.146354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.146354 (E_RNA) where: Base-Base interactions energy: -273.908 where: short stacking energy: -117.966 Base-Backbone interact. energy: 0.325 local terms energy: -133.562615 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -365.615297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.615297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.615297 (E_RNA) where: Base-Base interactions energy: -241.587 where: short stacking energy: -104.893 Base-Backbone interact. energy: -4.047 local terms energy: -120.808309 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -357.075293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.075293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.075293 (E_RNA) where: Base-Base interactions energy: -234.979 where: short stacking energy: -104.112 Base-Backbone interact. energy: -1.827 local terms energy: -120.268776 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -355.798654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.798654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.798654 (E_RNA) where: Base-Base interactions energy: -240.010 where: short stacking energy: -95.806 Base-Backbone interact. energy: -0.077 local terms energy: -115.711564 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -16.373 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: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -293.109049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.109049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.109049 (E_RNA) where: Base-Base interactions energy: -182.318 where: short stacking energy: -85.562 Base-Backbone interact. energy: -0.400 local terms energy: -110.391407 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -252.474292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.474292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.474292 (E_RNA) where: Base-Base interactions energy: -156.993 where: short stacking energy: -80.136 Base-Backbone interact. energy: -0.113 local terms energy: -95.367917 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -14.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -148.757039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.757039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.757039 (E_RNA) where: Base-Base interactions energy: -59.577 where: short stacking energy: -45.840 Base-Backbone interact. energy: -2.186 local terms energy: -86.994331 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: 2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -188.984609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.984609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.984609 (E_RNA) where: Base-Base interactions energy: -102.224 where: short stacking energy: -63.894 Base-Backbone interact. energy: -0.748 local terms energy: -86.013531 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -0.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -512.629899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.629899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.629899 (E_RNA) where: Base-Base interactions energy: -359.275 where: short stacking energy: -140.120 Base-Backbone interact. energy: -0.891 local terms energy: -152.463677 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -40.029 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: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -472.790154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.790154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.790154 (E_RNA) where: Base-Base interactions energy: -326.139 where: short stacking energy: -135.158 Base-Backbone interact. energy: -1.170 local terms energy: -145.480955 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -381.287173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.287173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.287173 (E_RNA) where: Base-Base interactions energy: -243.947 where: short stacking energy: -104.147 Base-Backbone interact. energy: 0.474 local terms energy: -137.813972 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -418.839718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.839718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.839718 (E_RNA) where: Base-Base interactions energy: -290.797 where: short stacking energy: -121.068 Base-Backbone interact. energy: -0.132 local terms energy: -127.910690 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -367.542824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.542824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.542824 (E_RNA) where: Base-Base interactions energy: -251.170 where: short stacking energy: -111.706 Base-Backbone interact. energy: -1.487 local terms energy: -114.885777 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -27.112 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: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -334.527769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.527769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.527769 (E_RNA) where: Base-Base interactions energy: -203.813 where: short stacking energy: -90.287 Base-Backbone interact. energy: -0.503 local terms energy: -130.212167 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -20.789 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: 52 Temperature: 1.200000 Total energy: -300.228331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.228331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.228331 (E_RNA) where: Base-Base interactions energy: -189.839 where: short stacking energy: -97.942 Base-Backbone interact. energy: 0.386 local terms energy: -111.269235 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -246.034494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.034494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.034494 (E_RNA) where: Base-Base interactions energy: -138.616 where: short stacking energy: -60.878 Base-Backbone interact. energy: -0.476 local terms energy: -106.942584 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -8.279 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: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -198.223233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.223233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.223233 (E_RNA) where: Base-Base interactions energy: -106.675 where: short stacking energy: -70.533 Base-Backbone interact. energy: -0.261 local terms energy: -91.287410 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -142.695396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.695396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.695396 (E_RNA) where: Base-Base interactions energy: -60.576 where: short stacking energy: -52.219 Base-Backbone interact. energy: 1.005 local terms energy: -83.125266 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -17.398 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -521.386420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.386420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.386420 (E_RNA) where: Base-Base interactions energy: -368.355 where: short stacking energy: -147.508 Base-Backbone interact. energy: -1.031 local terms energy: -152.000010 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -474.631990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.631990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.631990 (E_RNA) where: Base-Base interactions energy: -326.250 where: short stacking energy: -129.874 Base-Backbone interact. energy: -1.360 local terms energy: -147.022464 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -32.315 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: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -373.361648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.361648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.361648 (E_RNA) where: Base-Base interactions energy: -238.803 where: short stacking energy: -106.932 Base-Backbone interact. energy: -0.128 local terms energy: -134.431384 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -19.929 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: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -400.139923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.139923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.139923 (E_RNA) where: Base-Base interactions energy: -260.278 where: short stacking energy: -118.536 Base-Backbone interact. energy: -0.600 local terms energy: -139.261715 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -388.728483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.728483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.728483 (E_RNA) where: Base-Base interactions energy: -248.254 where: short stacking energy: -117.405 Base-Backbone interact. energy: 0.351 local terms energy: -140.826205 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -28.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -332.714847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.714847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.714847 (E_RNA) where: Base-Base interactions energy: -208.680 where: short stacking energy: -90.713 Base-Backbone interact. energy: -0.134 local terms energy: -123.900551 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -22.066 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: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -335.202401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.202401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.202401 (E_RNA) where: Base-Base interactions energy: -216.521 where: short stacking energy: -100.848 Base-Backbone interact. energy: 0.422 local terms energy: -119.103723 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -19.095 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: 53 Temperature: 1.250000 Total energy: -241.585646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.585646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.585646 (E_RNA) where: Base-Base interactions energy: -128.217 where: short stacking energy: -72.314 Base-Backbone interact. energy: 0.200 local terms energy: -113.568341 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -12.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -226.502267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.502267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.502267 (E_RNA) where: Base-Base interactions energy: -134.649 where: short stacking energy: -75.116 Base-Backbone interact. energy: -0.086 local terms energy: -92.485417 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -14.166 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: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -144.001008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.001008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.001008 (E_RNA) where: Base-Base interactions energy: -47.344 where: short stacking energy: -44.156 Base-Backbone interact. energy: -0.058 local terms energy: -96.598758 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -514.973571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.973571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.973571 (E_RNA) where: Base-Base interactions energy: -367.098 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.809 local terms energy: -147.066396 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -477.923456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.923456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.923456 (E_RNA) where: Base-Base interactions energy: -332.867 where: short stacking energy: -138.538 Base-Backbone interact. energy: -0.380 local terms energy: -144.676023 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -427.731480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.731480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.731480 (E_RNA) where: Base-Base interactions energy: -285.209 where: short stacking energy: -114.063 Base-Backbone interact. energy: -0.492 local terms energy: -142.030971 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -379.401119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.401119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.401119 (E_RNA) where: Base-Base interactions energy: -265.252 where: short stacking energy: -106.329 Base-Backbone interact. energy: 1.244 local terms energy: -115.628901 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -21.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -378.596743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.596743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.596743 (E_RNA) where: Base-Base interactions energy: -266.783 where: short stacking energy: -115.794 Base-Backbone interact. energy: -0.382 local terms energy: -111.432262 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -25.629 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: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -306.460500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.460500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.460500 (E_RNA) where: Base-Base interactions energy: -182.386 where: short stacking energy: -102.962 Base-Backbone interact. energy: -0.381 local terms energy: -123.693536 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -329.580106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.580106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.580106 (E_RNA) where: Base-Base interactions energy: -204.702 where: short stacking energy: -88.035 Base-Backbone interact. energy: -0.524 local terms energy: -124.820315 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -204.165843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.165843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.165843 (E_RNA) where: Base-Base interactions energy: -115.123 where: short stacking energy: -61.505 Base-Backbone interact. energy: 2.019 local terms energy: -91.061119 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -197.853904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.853904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.853904 (E_RNA) where: Base-Base interactions energy: -113.368 where: short stacking energy: -52.599 Base-Backbone interact. energy: -0.645 local terms energy: -83.840933 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -128.201654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.201654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.201654 (E_RNA) where: Base-Base interactions energy: -55.424 where: short stacking energy: -21.759 Base-Backbone interact. energy: -1.644 local terms energy: -71.134245 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: 9.072 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: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -509.687239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.687239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.687239 (E_RNA) where: Base-Base interactions energy: -369.196 where: short stacking energy: -144.813 Base-Backbone interact. energy: -0.050 local terms energy: -140.441094 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -474.525448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.525448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.525448 (E_RNA) where: Base-Base interactions energy: -332.664 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.360 local terms energy: -141.501590 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -400.518213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.518213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.518213 (E_RNA) where: Base-Base interactions energy: -264.188 where: short stacking energy: -114.187 Base-Backbone interact. energy: -0.456 local terms energy: -135.873913 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -401.259322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.259322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.259322 (E_RNA) where: Base-Base interactions energy: -273.548 where: short stacking energy: -113.126 Base-Backbone interact. energy: 2.439 local terms energy: -130.150186 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -26.415 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: 55 Temperature: 1.100000 Total energy: -367.509577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.509577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.509577 (E_RNA) where: Base-Base interactions energy: -240.626 where: short stacking energy: -110.269 Base-Backbone interact. energy: 4.790 local terms energy: -131.673754 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -22.548 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: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -343.022079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.022079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.022079 (E_RNA) where: Base-Base interactions energy: -222.627 where: short stacking energy: -103.884 Base-Backbone interact. energy: -0.824 local terms energy: -119.570888 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -24.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -288.890756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.890756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.890756 (E_RNA) where: Base-Base interactions energy: -187.261 where: short stacking energy: -97.817 Base-Backbone interact. energy: -0.975 local terms energy: -100.654675 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -1.625 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -222.971435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.971435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.971435 (E_RNA) where: Base-Base interactions energy: -114.646 where: short stacking energy: -57.558 Base-Backbone interact. energy: -1.092 local terms energy: -107.233595 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -2.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -213.433028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.433028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.433028 (E_RNA) where: Base-Base interactions energy: -120.409 where: short stacking energy: -70.598 Base-Backbone interact. energy: -0.076 local terms energy: -92.947825 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -23.152 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -138.454345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.454345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.454345 (E_RNA) where: Base-Base interactions energy: -53.376 where: short stacking energy: -52.427 Base-Backbone interact. energy: -0.152 local terms energy: -84.926074 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -6.384 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -13.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -524.075434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.075434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.075434 (E_RNA) where: Base-Base interactions energy: -358.870 where: short stacking energy: -145.506 Base-Backbone interact. energy: -0.965 local terms energy: -164.240033 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -466.601518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.601518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.601518 (E_RNA) where: Base-Base interactions energy: -325.443 where: short stacking energy: -129.366 Base-Backbone interact. energy: -1.082 local terms energy: -140.076498 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -29.022 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: 56 Temperature: 1.000000 Total energy: -414.271810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.271810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.271810 (E_RNA) where: Base-Base interactions energy: -280.313 where: short stacking energy: -120.462 Base-Backbone interact. energy: -0.489 local terms energy: -133.470631 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -375.209887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.209887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.209887 (E_RNA) where: Base-Base interactions energy: -248.390 where: short stacking energy: -108.296 Base-Backbone interact. energy: 1.239 local terms energy: -128.059603 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -26.440 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: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -374.586531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.586531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.586531 (E_RNA) where: Base-Base interactions energy: -257.582 where: short stacking energy: -115.109 Base-Backbone interact. energy: -0.938 local terms energy: -116.066521 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -27.782 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: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -332.433294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.433294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.433294 (E_RNA) where: Base-Base interactions energy: -213.279 where: short stacking energy: -94.216 Base-Backbone interact. energy: -0.351 local terms energy: -118.851213 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -279.205550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.205550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.205550 (E_RNA) where: Base-Base interactions energy: -160.994 where: short stacking energy: -88.214 Base-Backbone interact. energy: -0.205 local terms energy: -118.006770 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -15.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -226.962865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.962865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.962865 (E_RNA) where: Base-Base interactions energy: -123.706 where: short stacking energy: -67.316 Base-Backbone interact. energy: -0.586 local terms energy: -102.670828 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -9.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -151.518914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.518914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.518914 (E_RNA) where: Base-Base interactions energy: -66.824 where: short stacking energy: -46.870 Base-Backbone interact. energy: -0.437 local terms energy: -84.257634 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -151.955769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.955769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.955769 (E_RNA) where: Base-Base interactions energy: -72.479 where: short stacking energy: -42.809 Base-Backbone interact. energy: -1.501 local terms energy: -77.975708 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: 0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -513.069209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.069209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.069209 (E_RNA) where: Base-Base interactions energy: -356.060 where: short stacking energy: -149.731 Base-Backbone interact. energy: -0.716 local terms energy: -156.293106 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -480.917705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.917705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.917705 (E_RNA) where: Base-Base interactions energy: -341.626 where: short stacking energy: -140.247 Base-Backbone interact. energy: 1.852 local terms energy: -141.143564 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -424.989137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.989137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.989137 (E_RNA) where: Base-Base interactions energy: -290.451 where: short stacking energy: -116.814 Base-Backbone interact. energy: -0.023 local terms energy: -134.515412 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -365.050250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.050250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.050250 (E_RNA) where: Base-Base interactions energy: -240.201 where: short stacking energy: -111.239 Base-Backbone interact. energy: 0.292 local terms energy: -125.141861 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -344.237764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.237764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.237764 (E_RNA) where: Base-Base interactions energy: -217.936 where: short stacking energy: -99.344 Base-Backbone interact. energy: 0.251 local terms energy: -126.552518 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -312.529393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.529393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.529393 (E_RNA) where: Base-Base interactions energy: -206.952 where: short stacking energy: -103.403 Base-Backbone interact. energy: 4.766 local terms energy: -110.827056 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -314.956279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.956279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.956279 (E_RNA) where: Base-Base interactions energy: -208.262 where: short stacking energy: -98.741 Base-Backbone interact. energy: -0.070 local terms energy: -106.870255 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -19.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -223.480438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.480438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.480438 (E_RNA) where: Base-Base interactions energy: -128.639 where: short stacking energy: -61.600 Base-Backbone interact. energy: -0.799 local terms energy: -94.042300 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -8.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -135.498259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.498259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.498259 (E_RNA) where: Base-Base interactions energy: -39.902 where: short stacking energy: -36.939 Base-Backbone interact. energy: -0.962 local terms energy: -94.633431 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: 0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -127.556994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.556994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.556994 (E_RNA) where: Base-Base interactions energy: -43.710 where: short stacking energy: -37.931 Base-Backbone interact. energy: -0.837 local terms energy: -83.009922 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: 0.775 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: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -520.120208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.120208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.120208 (E_RNA) where: Base-Base interactions energy: -354.507 where: short stacking energy: -147.443 Base-Backbone interact. energy: -0.228 local terms energy: -165.828389 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -461.904317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.904317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.904317 (E_RNA) where: Base-Base interactions energy: -312.238 where: short stacking energy: -121.642 Base-Backbone interact. energy: -1.222 local terms energy: -148.444565 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -436.829179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.829179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.829179 (E_RNA) where: Base-Base interactions energy: -298.990 where: short stacking energy: -117.561 Base-Backbone interact. energy: -0.318 local terms energy: -137.521805 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -367.926698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.926698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.926698 (E_RNA) where: Base-Base interactions energy: -248.187 where: short stacking energy: -115.111 Base-Backbone interact. energy: -2.438 local terms energy: -117.301085 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -24.933 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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -356.978408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.978408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.978408 (E_RNA) where: Base-Base interactions energy: -238.444 where: short stacking energy: -101.814 Base-Backbone interact. energy: -0.484 local terms energy: -118.050550 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -316.118469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.118469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.118469 (E_RNA) where: Base-Base interactions energy: -199.252 where: short stacking energy: -98.857 Base-Backbone interact. energy: -0.381 local terms energy: -116.485252 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -23.932 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: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -299.793090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.793090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.793090 (E_RNA) where: Base-Base interactions energy: -192.507 where: short stacking energy: -86.885 Base-Backbone interact. energy: 0.113 local terms energy: -107.399181 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -14.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -225.907705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.907705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.907705 (E_RNA) where: Base-Base interactions energy: -135.532 where: short stacking energy: -57.679 Base-Backbone interact. energy: -0.951 local terms energy: -89.424167 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -10.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -140.491426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.491426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.491426 (E_RNA) where: Base-Base interactions energy: -61.707 where: short stacking energy: -33.334 Base-Backbone interact. energy: -0.662 local terms energy: -78.123039 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: 3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -156.711992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.711992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.711992 (E_RNA) where: Base-Base interactions energy: -64.246 where: short stacking energy: -59.851 Base-Backbone interact. energy: -1.306 local terms energy: -91.160263 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -522.514011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.514011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.514011 (E_RNA) where: Base-Base interactions energy: -361.447 where: short stacking energy: -157.176 Base-Backbone interact. energy: -0.236 local terms energy: -161.281980 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -476.583436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.583436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.583436 (E_RNA) where: Base-Base interactions energy: -326.907 where: short stacking energy: -127.451 Base-Backbone interact. energy: -0.250 local terms energy: -149.426387 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -427.628100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.628100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.628100 (E_RNA) where: Base-Base interactions energy: -286.111 where: short stacking energy: -123.799 Base-Backbone interact. energy: -0.331 local terms energy: -141.185993 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -37.250 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -352.533445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.533445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.533445 (E_RNA) where: Base-Base interactions energy: -225.127 where: short stacking energy: -98.298 Base-Backbone interact. energy: -0.350 local terms energy: -127.056749 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -361.833962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.833962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.833962 (E_RNA) where: Base-Base interactions energy: -226.480 where: short stacking energy: -93.991 Base-Backbone interact. energy: 0.056 local terms energy: -135.410658 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -24.245 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: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -332.538481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.538481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.538481 (E_RNA) where: Base-Base interactions energy: -205.913 where: short stacking energy: -90.338 Base-Backbone interact. energy: 0.008 local terms energy: -126.633538 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -21.846 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: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -282.030008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.030008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.030008 (E_RNA) where: Base-Base interactions energy: -162.806 where: short stacking energy: -81.489 Base-Backbone interact. energy: 0.727 local terms energy: -119.950740 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -23.157 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: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -240.746754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.746754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.746754 (E_RNA) where: Base-Base interactions energy: -146.174 where: short stacking energy: -82.581 Base-Backbone interact. energy: -0.558 local terms energy: -94.014527 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -8.829 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: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -149.862342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.862342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.862342 (E_RNA) where: Base-Base interactions energy: -73.418 where: short stacking energy: -33.034 Base-Backbone interact. energy: -0.897 local terms energy: -75.630854 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: 11.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -135.866368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.866368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.866368 (E_RNA) where: Base-Base interactions energy: -49.360 where: short stacking energy: -22.123 Base-Backbone interact. energy: 1.370 local terms energy: -87.875921 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: 6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -525.382130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.382130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.382130 (E_RNA) where: Base-Base interactions energy: -359.624 where: short stacking energy: -140.166 Base-Backbone interact. energy: -0.822 local terms energy: -164.936019 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -44.072 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: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -481.772820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.772820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.772820 (E_RNA) where: Base-Base interactions energy: -345.706 where: short stacking energy: -138.562 Base-Backbone interact. energy: 0.595 local terms energy: -136.661690 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -413.971730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.971730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.971730 (E_RNA) where: Base-Base interactions energy: -277.608 where: short stacking energy: -117.294 Base-Backbone interact. energy: -0.501 local terms energy: -135.862482 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -33.164 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: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -357.403988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.403988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.403988 (E_RNA) where: Base-Base interactions energy: -235.379 where: short stacking energy: -102.986 Base-Backbone interact. energy: 0.378 local terms energy: -122.403644 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -17.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -316.105361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.105361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.105361 (E_RNA) where: Base-Base interactions energy: -203.807 where: short stacking energy: -95.874 Base-Backbone interact. energy: 0.539 local terms energy: -113.036830 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -347.844106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.844106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.844106 (E_RNA) where: Base-Base interactions energy: -232.490 where: short stacking energy: -94.643 Base-Backbone interact. energy: -0.828 local terms energy: -114.526325 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -12.925 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -293.870670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.870670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.870670 (E_RNA) where: Base-Base interactions energy: -190.732 where: short stacking energy: -85.873 Base-Backbone interact. energy: -0.809 local terms energy: -102.329652 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -245.306160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.306160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.306160 (E_RNA) where: Base-Base interactions energy: -146.271 where: short stacking energy: -71.295 Base-Backbone interact. energy: -0.836 local terms energy: -98.198722 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -12.691 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: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -144.503471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.503471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.503471 (E_RNA) where: Base-Base interactions energy: -57.954 where: short stacking energy: -42.093 Base-Backbone interact. energy: -0.615 local terms energy: -85.935036 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: 1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -130.510247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.510247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.510247 (E_RNA) where: Base-Base interactions energy: -43.749 where: short stacking energy: -40.600 Base-Backbone interact. energy: 1.978 local terms energy: -88.770380 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: 6.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -526.362476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.362476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.362476 (E_RNA) where: Base-Base interactions energy: -359.623 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.681 local terms energy: -166.057836 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -479.149181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.149181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.149181 (E_RNA) where: Base-Base interactions energy: -341.931 where: short stacking energy: -141.305 Base-Backbone interact. energy: -0.177 local terms energy: -137.041221 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -36.093 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: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -433.718825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.718825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.718825 (E_RNA) where: Base-Base interactions energy: -291.797 where: short stacking energy: -128.701 Base-Backbone interact. energy: -0.780 local terms energy: -141.141539 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -32.108 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: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -328.148546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.148546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.148546 (E_RNA) where: Base-Base interactions energy: -222.028 where: short stacking energy: -117.213 Base-Backbone interact. energy: 5.874 local terms energy: -111.994910 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -23.253 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: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -352.759140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.759140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.759140 (E_RNA) where: Base-Base interactions energy: -232.740 where: short stacking energy: -104.157 Base-Backbone interact. energy: 1.659 local terms energy: -121.678010 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -340.973609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.973609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.973609 (E_RNA) where: Base-Base interactions energy: -210.226 where: short stacking energy: -104.469 Base-Backbone interact. energy: 0.348 local terms energy: -131.095098 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -321.015755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.015755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.015755 (E_RNA) where: Base-Base interactions energy: -212.246 where: short stacking energy: -90.609 Base-Backbone interact. energy: -0.837 local terms energy: -107.932786 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -14.662 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: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -236.296643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.296643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.296643 (E_RNA) where: Base-Base interactions energy: -135.930 where: short stacking energy: -67.867 Base-Backbone interact. energy: -1.428 local terms energy: -98.939103 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -7.262 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: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -157.135592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.135592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.135592 (E_RNA) where: Base-Base interactions energy: -72.599 where: short stacking energy: -55.145 Base-Backbone interact. energy: 0.369 local terms energy: -84.906065 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: 3.572 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: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -141.031780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.031780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.031780 (E_RNA) where: Base-Base interactions energy: -56.460 where: short stacking energy: -41.912 Base-Backbone interact. energy: -0.504 local terms energy: -85.719674 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -519.148534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.148534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.148534 (E_RNA) where: Base-Base interactions energy: -353.561 where: short stacking energy: -149.217 Base-Backbone interact. energy: -0.464 local terms energy: -165.122722 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -467.299285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.299285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.299285 (E_RNA) where: Base-Base interactions energy: -318.458 where: short stacking energy: -126.159 Base-Backbone interact. energy: -0.784 local terms energy: -148.057074 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -35.426 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: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -419.313505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.313505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.313505 (E_RNA) where: Base-Base interactions energy: -271.662 where: short stacking energy: -120.641 Base-Backbone interact. energy: -1.021 local terms energy: -146.630823 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -25.591 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: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -341.401008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.401008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.401008 (E_RNA) where: Base-Base interactions energy: -219.289 where: short stacking energy: -110.218 Base-Backbone interact. energy: 2.482 local terms energy: -124.594878 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -392.835604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.835604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.835604 (E_RNA) where: Base-Base interactions energy: -256.770 where: short stacking energy: -124.213 Base-Backbone interact. energy: -0.867 local terms energy: -135.198776 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -17.606 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: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -333.220545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.220545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.220545 (E_RNA) where: Base-Base interactions energy: -211.327 where: short stacking energy: -90.573 Base-Backbone interact. energy: -0.349 local terms energy: -121.544640 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -325.894395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.894395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.894395 (E_RNA) where: Base-Base interactions energy: -205.502 where: short stacking energy: -98.547 Base-Backbone interact. energy: -1.237 local terms energy: -119.154973 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -23.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -232.249969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.249969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.249969 (E_RNA) where: Base-Base interactions energy: -124.749 where: short stacking energy: -67.411 Base-Backbone interact. energy: -0.505 local terms energy: -106.996276 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -154.228059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.228059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.228059 (E_RNA) where: Base-Base interactions energy: -76.371 where: short stacking energy: -38.122 Base-Backbone interact. energy: 0.404 local terms energy: -79.408033 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: 4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -140.418020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.418020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.418020 (E_RNA) where: Base-Base interactions energy: -64.975 where: short stacking energy: -49.506 Base-Backbone interact. energy: -0.579 local terms energy: -80.861902 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.998 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -524.814869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.814869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.814869 (E_RNA) where: Base-Base interactions energy: -365.977 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.218 local terms energy: -158.620338 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -467.301814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.301814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.301814 (E_RNA) where: Base-Base interactions energy: -331.391 where: short stacking energy: -123.943 Base-Backbone interact. energy: -0.269 local terms energy: -135.642174 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -423.498094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.498094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.498094 (E_RNA) where: Base-Base interactions energy: -278.345 where: short stacking energy: -122.294 Base-Backbone interact. energy: 1.857 local terms energy: -147.009685 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -391.495391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.495391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.495391 (E_RNA) where: Base-Base interactions energy: -251.437 where: short stacking energy: -122.082 Base-Backbone interact. energy: -0.607 local terms energy: -139.881750 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -359.772541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.772541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.772541 (E_RNA) where: Base-Base interactions energy: -241.052 where: short stacking energy: -107.118 Base-Backbone interact. energy: -0.037 local terms energy: -118.683295 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -352.639606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.639606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.639606 (E_RNA) where: Base-Base interactions energy: -230.124 where: short stacking energy: -106.249 Base-Backbone interact. energy: -0.332 local terms energy: -122.183570 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -27.409 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: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -334.957888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.957888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.957888 (E_RNA) where: Base-Base interactions energy: -222.236 where: short stacking energy: -104.470 Base-Backbone interact. energy: 0.580 local terms energy: -113.372578 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -20.160 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: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -215.475265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.475265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.475265 (E_RNA) where: Base-Base interactions energy: -114.855 where: short stacking energy: -57.513 Base-Backbone interact. energy: 0.279 local terms energy: -100.899877 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -134.311069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.311069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.311069 (E_RNA) where: Base-Base interactions energy: -45.560 where: short stacking energy: -38.743 Base-Backbone interact. energy: -0.931 local terms energy: -87.819556 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -10.683 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -145.638815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.638815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.638815 (E_RNA) where: Base-Base interactions energy: -64.958 where: short stacking energy: -57.946 Base-Backbone interact. energy: -0.006 local terms energy: -80.674792 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -5.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -516.821519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.821519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.821519 (E_RNA) where: Base-Base interactions energy: -349.242 where: short stacking energy: -145.871 Base-Backbone interact. energy: -1.019 local terms energy: -166.560484 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -43.989 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: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -482.759111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.759111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.759111 (E_RNA) where: Base-Base interactions energy: -351.914 where: short stacking energy: -138.789 Base-Backbone interact. energy: -0.700 local terms energy: -130.144811 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -421.046620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.046620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.046620 (E_RNA) where: Base-Base interactions energy: -280.289 where: short stacking energy: -120.822 Base-Backbone interact. energy: 0.068 local terms energy: -140.826431 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -395.536577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.536577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.536577 (E_RNA) where: Base-Base interactions energy: -248.735 where: short stacking energy: -115.629 Base-Backbone interact. energy: -0.805 local terms energy: -145.996227 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -372.460039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.460039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.460039 (E_RNA) where: Base-Base interactions energy: -245.023 where: short stacking energy: -118.294 Base-Backbone interact. energy: -0.771 local terms energy: -126.900435 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -346.815332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.815332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.815332 (E_RNA) where: Base-Base interactions energy: -230.290 where: short stacking energy: -108.259 Base-Backbone interact. energy: -0.093 local terms energy: -116.432137 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -331.080462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.080462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.080462 (E_RNA) where: Base-Base interactions energy: -209.591 where: short stacking energy: -91.565 Base-Backbone interact. energy: -0.105 local terms energy: -121.384220 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -233.266218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.266218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.266218 (E_RNA) where: Base-Base interactions energy: -127.890 where: short stacking energy: -85.932 Base-Backbone interact. energy: -0.170 local terms energy: -105.585640 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -16.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -160.377511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.377511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.377511 (E_RNA) where: Base-Base interactions energy: -59.336 where: short stacking energy: -46.218 Base-Backbone interact. energy: -0.184 local terms energy: -101.361131 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -146.767860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.767860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.767860 (E_RNA) where: Base-Base interactions energy: -50.116 where: short stacking energy: -50.116 Base-Backbone interact. energy: -0.267 local terms energy: -96.384699 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: 1.698 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: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -528.461644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.461644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.461644 (E_RNA) where: Base-Base interactions energy: -372.540 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.168 local terms energy: -155.753615 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -488.870350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.870350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.870350 (E_RNA) where: Base-Base interactions energy: -348.249 where: short stacking energy: -136.771 Base-Backbone interact. energy: 0.320 local terms energy: -140.942056 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -32.401 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: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -415.337927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.337927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.337927 (E_RNA) where: Base-Base interactions energy: -268.424 where: short stacking energy: -125.108 Base-Backbone interact. energy: -0.294 local terms energy: -146.619716 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -369.013186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.013186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.013186 (E_RNA) where: Base-Base interactions energy: -244.069 where: short stacking energy: -118.619 Base-Backbone interact. energy: -0.206 local terms energy: -124.737625 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -370.781210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.781210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.781210 (E_RNA) where: Base-Base interactions energy: -235.412 where: short stacking energy: -117.538 Base-Backbone interact. energy: -0.169 local terms energy: -135.200149 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -32.111 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: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -349.528080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.528080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.528080 (E_RNA) where: Base-Base interactions energy: -238.541 where: short stacking energy: -107.826 Base-Backbone interact. energy: -1.463 local terms energy: -109.524782 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -351.501088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.501088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.501088 (E_RNA) where: Base-Base interactions energy: -230.818 where: short stacking energy: -106.329 Base-Backbone interact. energy: -0.784 local terms energy: -119.898967 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -211.492994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.492994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.492994 (E_RNA) where: Base-Base interactions energy: -117.220 where: short stacking energy: -48.729 Base-Backbone interact. energy: -0.952 local terms energy: -93.321714 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -19.495 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -139.455011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.455011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.455011 (E_RNA) where: Base-Base interactions energy: -50.914 where: short stacking energy: -40.196 Base-Backbone interact. energy: -0.247 local terms energy: -88.294108 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: 1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -145.299236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.299236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.299236 (E_RNA) where: Base-Base interactions energy: -56.350 where: short stacking energy: -38.702 Base-Backbone interact. energy: -0.271 local terms energy: -88.679100 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -522.089489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.089489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.089489 (E_RNA) where: Base-Base interactions energy: -362.002 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.382 local terms energy: -161.549190 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -467.476686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.476686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.476686 (E_RNA) where: Base-Base interactions energy: -332.087 where: short stacking energy: -128.138 Base-Backbone interact. energy: -0.610 local terms energy: -134.779915 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -31.683 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: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -411.029280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.029280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.029280 (E_RNA) where: Base-Base interactions energy: -276.630 where: short stacking energy: -117.151 Base-Backbone interact. energy: -0.393 local terms energy: -134.006434 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -366.461663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.461663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.461663 (E_RNA) where: Base-Base interactions energy: -241.705 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.495 local terms energy: -125.000118 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -367.896702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.896702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.896702 (E_RNA) where: Base-Base interactions energy: -229.821 where: short stacking energy: -122.192 Base-Backbone interact. energy: -1.436 local terms energy: -136.639581 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -349.339502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.339502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.339502 (E_RNA) where: Base-Base interactions energy: -223.597 where: short stacking energy: -108.430 Base-Backbone interact. energy: -0.229 local terms energy: -125.513798 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -22.989 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: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -356.861445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.861445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.861445 (E_RNA) where: Base-Base interactions energy: -233.734 where: short stacking energy: -107.459 Base-Backbone interact. energy: -0.404 local terms energy: -122.723976 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -223.155324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.155324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.155324 (E_RNA) where: Base-Base interactions energy: -124.982 where: short stacking energy: -69.806 Base-Backbone interact. energy: -2.623 local terms energy: -95.550624 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -132.980018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.980018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.980018 (E_RNA) where: Base-Base interactions energy: -44.340 where: short stacking energy: -42.714 Base-Backbone interact. energy: -0.262 local terms energy: -88.624600 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -125.989763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.989763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.989763 (E_RNA) where: Base-Base interactions energy: -36.279 where: short stacking energy: -31.204 Base-Backbone interact. energy: -1.074 local terms energy: -88.637094 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: 8.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -520.696640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.696640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.696640 (E_RNA) where: Base-Base interactions energy: -356.029 where: short stacking energy: -159.966 Base-Backbone interact. energy: -1.173 local terms energy: -163.495451 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -49.933 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: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -471.673338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.673338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.673338 (E_RNA) where: Base-Base interactions energy: -330.141 where: short stacking energy: -135.659 Base-Backbone interact. energy: -0.527 local terms energy: -141.004974 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -34.598 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: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -385.085725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.085725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.085725 (E_RNA) where: Base-Base interactions energy: -260.505 where: short stacking energy: -115.266 Base-Backbone interact. energy: -0.145 local terms energy: -124.435990 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -389.902077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.902077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.902077 (E_RNA) where: Base-Base interactions energy: -251.158 where: short stacking energy: -117.030 Base-Backbone interact. energy: 1.850 local terms energy: -140.594140 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -351.889126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.889126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.889126 (E_RNA) where: Base-Base interactions energy: -233.935 where: short stacking energy: -105.209 Base-Backbone interact. energy: -0.208 local terms energy: -117.746047 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -354.985994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.985994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.985994 (E_RNA) where: Base-Base interactions energy: -228.263 where: short stacking energy: -103.954 Base-Backbone interact. energy: -0.927 local terms energy: -125.795804 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -318.170586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.170586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.170586 (E_RNA) where: Base-Base interactions energy: -194.059 where: short stacking energy: -82.998 Base-Backbone interact. energy: -0.311 local terms energy: -123.800402 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -151.683084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.683084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.683084 (E_RNA) where: Base-Base interactions energy: -54.218 where: short stacking energy: -54.218 Base-Backbone interact. energy: -1.477 local terms energy: -97.097503 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -196.931362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.931362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.931362 (E_RNA) where: Base-Base interactions energy: -101.906 where: short stacking energy: -56.055 Base-Backbone interact. energy: 0.188 local terms energy: -95.212719 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -127.357618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.357618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.357618 (E_RNA) where: Base-Base interactions energy: -41.065 where: short stacking energy: -37.717 Base-Backbone interact. energy: 1.058 local terms energy: -87.350635 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: 2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -525.307830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.307830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.307830 (E_RNA) where: Base-Base interactions energy: -373.078 where: short stacking energy: -148.446 Base-Backbone interact. energy: -0.534 local terms energy: -151.695687 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -468.296368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.296368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.296368 (E_RNA) where: Base-Base interactions energy: -340.586 where: short stacking energy: -139.954 Base-Backbone interact. energy: -0.840 local terms energy: -126.870137 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -392.269277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.269277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.269277 (E_RNA) where: Base-Base interactions energy: -255.310 where: short stacking energy: -116.860 Base-Backbone interact. energy: 0.457 local terms energy: -137.416883 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -389.475470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.475470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.475470 (E_RNA) where: Base-Base interactions energy: -263.434 where: short stacking energy: -113.806 Base-Backbone interact. energy: -0.357 local terms energy: -125.684421 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -381.089753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.089753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.089753 (E_RNA) where: Base-Base interactions energy: -252.231 where: short stacking energy: -110.383 Base-Backbone interact. energy: -0.327 local terms energy: -128.531324 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -342.793509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.793509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.793509 (E_RNA) where: Base-Base interactions energy: -218.129 where: short stacking energy: -110.821 Base-Backbone interact. energy: -0.406 local terms energy: -125.488169 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -324.593717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.593717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.593717 (E_RNA) where: Base-Base interactions energy: -200.719 where: short stacking energy: -96.487 Base-Backbone interact. energy: -0.077 local terms energy: -123.797243 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -152.062872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.062872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.062872 (E_RNA) where: Base-Base interactions energy: -52.410 where: short stacking energy: -37.361 Base-Backbone interact. energy: 1.226 local terms energy: -100.879063 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -4.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -133.352286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.352286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.352286 (E_RNA) where: Base-Base interactions energy: -48.767 where: short stacking energy: -29.656 Base-Backbone interact. energy: 1.874 local terms energy: -86.458932 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -15.804 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: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -206.809459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.809459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.809459 (E_RNA) where: Base-Base interactions energy: -119.010 where: short stacking energy: -64.088 Base-Backbone interact. energy: -2.288 local terms energy: -85.510816 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -0.775 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: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -526.274561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.274561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.274561 (E_RNA) where: Base-Base interactions energy: -374.625 where: short stacking energy: -147.479 Base-Backbone interact. energy: -1.360 local terms energy: -150.289098 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -43.683 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: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -456.001732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.001732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.001732 (E_RNA) where: Base-Base interactions energy: -316.443 where: short stacking energy: -125.479 Base-Backbone interact. energy: -0.187 local terms energy: -139.372179 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -388.462163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.462163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.462163 (E_RNA) where: Base-Base interactions energy: -255.936 where: short stacking energy: -126.677 Base-Backbone interact. energy: 1.734 local terms energy: -134.260681 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -402.759620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.759620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.759620 (E_RNA) where: Base-Base interactions energy: -273.763 where: short stacking energy: -129.366 Base-Backbone interact. energy: -0.753 local terms energy: -128.243561 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -391.770073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.770073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.770073 (E_RNA) where: Base-Base interactions energy: -265.605 where: short stacking energy: -110.787 Base-Backbone interact. energy: -1.107 local terms energy: -125.057692 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -350.384308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.384308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.384308 (E_RNA) where: Base-Base interactions energy: -232.835 where: short stacking energy: -106.751 Base-Backbone interact. energy: -1.130 local terms energy: -116.419472 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -313.809735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.809735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.809735 (E_RNA) where: Base-Base interactions energy: -206.224 where: short stacking energy: -97.278 Base-Backbone interact. energy: -0.120 local terms energy: -107.465616 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -151.280697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.280697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.280697 (E_RNA) where: Base-Base interactions energy: -51.853 where: short stacking energy: -49.595 Base-Backbone interact. energy: -0.249 local terms energy: -99.179389 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -17.018 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -143.375517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.375517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.375517 (E_RNA) where: Base-Base interactions energy: -49.386 where: short stacking energy: -42.115 Base-Backbone interact. energy: 0.205 local terms energy: -94.195005 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -5.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -191.794917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.794917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.794917 (E_RNA) where: Base-Base interactions energy: -102.027 where: short stacking energy: -44.098 Base-Backbone interact. energy: -0.879 local terms energy: -88.888888 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: 3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -528.937334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.937334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.937334 (E_RNA) where: Base-Base interactions energy: -366.616 where: short stacking energy: -151.560 Base-Backbone interact. energy: -0.689 local terms energy: -161.632449 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -460.546032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.546032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.546032 (E_RNA) where: Base-Base interactions energy: -318.466 where: short stacking energy: -137.162 Base-Backbone interact. energy: -0.377 local terms energy: -141.702533 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -412.454580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.454580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.454580 (E_RNA) where: Base-Base interactions energy: -266.453 where: short stacking energy: -130.653 Base-Backbone interact. energy: -0.036 local terms energy: -145.965708 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -379.216470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.216470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.216470 (E_RNA) where: Base-Base interactions energy: -243.875 where: short stacking energy: -114.577 Base-Backbone interact. energy: -0.621 local terms energy: -134.770129 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -392.617720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.617720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.617720 (E_RNA) where: Base-Base interactions energy: -263.490 where: short stacking energy: -110.949 Base-Backbone interact. energy: -1.187 local terms energy: -127.940508 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -323.715780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.715780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.715780 (E_RNA) where: Base-Base interactions energy: -210.619 where: short stacking energy: -88.244 Base-Backbone interact. energy: 2.176 local terms energy: -115.273174 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -12.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -311.192327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.192327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.192327 (E_RNA) where: Base-Base interactions energy: -197.671 where: short stacking energy: -92.881 Base-Backbone interact. energy: -1.097 local terms energy: -112.733357 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -15.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -198.349552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.349552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.349552 (E_RNA) where: Base-Base interactions energy: -99.204 where: short stacking energy: -56.017 Base-Backbone interact. energy: 0.112 local terms energy: -99.257998 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -10.403 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: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -217.406655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.406655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.406655 (E_RNA) where: Base-Base interactions energy: -102.524 where: short stacking energy: -51.782 Base-Backbone interact. energy: 0.900 local terms energy: -115.782478 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -10.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -127.924389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.924389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.924389 (E_RNA) where: Base-Base interactions energy: -46.050 where: short stacking energy: -31.928 Base-Backbone interact. energy: 0.092 local terms energy: -81.966768 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: 5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -513.964849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.964849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.964849 (E_RNA) where: Base-Base interactions energy: -349.882 where: short stacking energy: -147.767 Base-Backbone interact. energy: -0.078 local terms energy: -164.004737 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -457.597054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.597054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.597054 (E_RNA) where: Base-Base interactions energy: -310.664 where: short stacking energy: -119.834 Base-Backbone interact. energy: -1.722 local terms energy: -145.210447 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -400.870401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.870401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.870401 (E_RNA) where: Base-Base interactions energy: -265.152 where: short stacking energy: -129.355 Base-Backbone interact. energy: -0.782 local terms energy: -135.189587 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -366.566979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.566979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.566979 (E_RNA) where: Base-Base interactions energy: -235.945 where: short stacking energy: -107.746 Base-Backbone interact. energy: -0.156 local terms energy: -130.465944 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -387.522532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.522532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.522532 (E_RNA) where: Base-Base interactions energy: -250.173 where: short stacking energy: -108.687 Base-Backbone interact. energy: 0.299 local terms energy: -137.649045 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -340.959390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.959390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.959390 (E_RNA) where: Base-Base interactions energy: -225.042 where: short stacking energy: -96.174 Base-Backbone interact. energy: -0.499 local terms energy: -115.418710 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -321.310736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.310736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.310736 (E_RNA) where: Base-Base interactions energy: -212.206 where: short stacking energy: -93.539 Base-Backbone interact. energy: -0.220 local terms energy: -109.098823 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -13.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -207.001970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.001970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.001970 (E_RNA) where: Base-Base interactions energy: -96.006 where: short stacking energy: -53.737 Base-Backbone interact. energy: -0.404 local terms energy: -110.591809 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -207.860725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.860725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.860725 (E_RNA) where: Base-Base interactions energy: -112.257 where: short stacking energy: -62.069 Base-Backbone interact. energy: -0.048 local terms energy: -95.556247 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -5.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -118.506217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.506217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.506217 (E_RNA) where: Base-Base interactions energy: -36.229 where: short stacking energy: -37.324 Base-Backbone interact. energy: -0.694 local terms energy: -82.329508 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -524.247277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.247277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.247277 (E_RNA) where: Base-Base interactions energy: -359.746 where: short stacking energy: -150.890 Base-Backbone interact. energy: -1.271 local terms energy: -163.230586 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -466.032836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.032836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.032836 (E_RNA) where: Base-Base interactions energy: -319.928 where: short stacking energy: -127.312 Base-Backbone interact. energy: -2.040 local terms energy: -144.065405 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -33.379 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: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -378.643891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.643891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.643891 (E_RNA) where: Base-Base interactions energy: -249.899 where: short stacking energy: -114.668 Base-Backbone interact. energy: -0.452 local terms energy: -128.293122 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -380.337794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.337794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.337794 (E_RNA) where: Base-Base interactions energy: -263.029 where: short stacking energy: -116.851 Base-Backbone interact. energy: -0.253 local terms energy: -117.055158 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -407.362221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.362221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.362221 (E_RNA) where: Base-Base interactions energy: -282.997 where: short stacking energy: -120.168 Base-Backbone interact. energy: 0.189 local terms energy: -124.553635 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -346.240175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.240175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.240175 (E_RNA) where: Base-Base interactions energy: -238.483 where: short stacking energy: -107.754 Base-Backbone interact. energy: 2.346 local terms energy: -110.102940 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -21.224 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: 72 Temperature: 1.200000 Total energy: -317.873070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.873070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.873070 (E_RNA) where: Base-Base interactions energy: -208.419 where: short stacking energy: -99.939 Base-Backbone interact. energy: 0.078 local terms energy: -109.532123 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -222.650044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.650044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.650044 (E_RNA) where: Base-Base interactions energy: -112.237 where: short stacking energy: -61.917 Base-Backbone interact. energy: -0.197 local terms energy: -110.215732 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -214.723254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.723254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.723254 (E_RNA) where: Base-Base interactions energy: -112.354 where: short stacking energy: -58.630 Base-Backbone interact. energy: 0.795 local terms energy: -103.163871 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -135.030268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.030268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.030268 (E_RNA) where: Base-Base interactions energy: -47.683 where: short stacking energy: -42.578 Base-Backbone interact. energy: -0.591 local terms energy: -86.756810 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -0.093 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: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -525.809374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.809374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.809374 (E_RNA) where: Base-Base interactions energy: -363.664 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.746 local terms energy: -161.399363 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -465.158792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.158792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.158792 (E_RNA) where: Base-Base interactions energy: -325.995 where: short stacking energy: -121.016 Base-Backbone interact. energy: -0.859 local terms energy: -138.305155 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -31.331 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: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -389.374297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.374297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.374297 (E_RNA) where: Base-Base interactions energy: -254.683 where: short stacking energy: -121.524 Base-Backbone interact. energy: -3.214 local terms energy: -131.477341 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -411.693504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.693504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.693504 (E_RNA) where: Base-Base interactions energy: -276.737 where: short stacking energy: -116.782 Base-Backbone interact. energy: -0.221 local terms energy: -134.735431 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -30.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -381.315736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.315736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.315736 (E_RNA) where: Base-Base interactions energy: -253.611 where: short stacking energy: -103.713 Base-Backbone interact. energy: -0.519 local terms energy: -127.185342 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -24.629 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: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -340.089034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.089034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.089034 (E_RNA) where: Base-Base interactions energy: -222.880 where: short stacking energy: -102.346 Base-Backbone interact. energy: -0.735 local terms energy: -117.333210 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -327.498663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.498663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.498663 (E_RNA) where: Base-Base interactions energy: -216.217 where: short stacking energy: -101.663 Base-Backbone interact. energy: -0.404 local terms energy: -110.877812 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -18.606 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: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -250.836582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.836582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.836582 (E_RNA) where: Base-Base interactions energy: -165.912 where: short stacking energy: -77.108 Base-Backbone interact. energy: -0.077 local terms energy: -84.847575 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -211.198543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.198543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.198543 (E_RNA) where: Base-Base interactions energy: -114.758 where: short stacking energy: -63.934 Base-Backbone interact. energy: 0.096 local terms energy: -96.537159 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -10.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -169.999340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.999340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.999340 (E_RNA) where: Base-Base interactions energy: -80.402 where: short stacking energy: -58.752 Base-Backbone interact. energy: 0.728 local terms energy: -90.325998 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -526.885824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.885824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.885824 (E_RNA) where: Base-Base interactions energy: -355.597 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.797 local terms energy: -170.492510 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -470.025340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.025340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.025340 (E_RNA) where: Base-Base interactions energy: -332.338 where: short stacking energy: -128.872 Base-Backbone interact. energy: -0.441 local terms energy: -137.245796 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -33.733 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: 74 Temperature: 1.000000 Total energy: -425.097047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.097047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.097047 (E_RNA) where: Base-Base interactions energy: -284.131 where: short stacking energy: -118.573 Base-Backbone interact. energy: -1.207 local terms energy: -139.758299 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -394.267134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.267134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.267134 (E_RNA) where: Base-Base interactions energy: -266.008 where: short stacking energy: -138.903 Base-Backbone interact. energy: -0.583 local terms energy: -127.676864 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -341.013328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.013328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.013328 (E_RNA) where: Base-Base interactions energy: -210.460 where: short stacking energy: -99.451 Base-Backbone interact. energy: -0.465 local terms energy: -130.827377 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -329.955015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.955015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.955015 (E_RNA) where: Base-Base interactions energy: -215.621 where: short stacking energy: -94.166 Base-Backbone interact. energy: -0.360 local terms energy: -113.973379 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -311.052687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.052687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.052687 (E_RNA) where: Base-Base interactions energy: -203.779 where: short stacking energy: -95.506 Base-Backbone interact. energy: -0.143 local terms energy: -107.130580 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -281.867557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.867557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.867557 (E_RNA) where: Base-Base interactions energy: -188.668 where: short stacking energy: -73.174 Base-Backbone interact. energy: -0.139 local terms energy: -93.060926 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -243.805504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.805504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.805504 (E_RNA) where: Base-Base interactions energy: -139.401 where: short stacking energy: -67.900 Base-Backbone interact. energy: -0.152 local terms energy: -104.253163 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -129.723173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.723173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.723173 (E_RNA) where: Base-Base interactions energy: -40.626 where: short stacking energy: -30.678 Base-Backbone interact. energy: -0.787 local terms energy: -88.310337 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: 3.970 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: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -529.395980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.395980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.395980 (E_RNA) where: Base-Base interactions energy: -365.052 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.220 local terms energy: -164.123233 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -429.303204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.303204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.303204 (E_RNA) where: Base-Base interactions energy: -284.341 where: short stacking energy: -132.050 Base-Backbone interact. energy: -0.210 local terms energy: -144.752186 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -34.134 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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -462.107964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.107964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.107964 (E_RNA) where: Base-Base interactions energy: -330.123 where: short stacking energy: -133.896 Base-Backbone interact. energy: 3.300 local terms energy: -135.284872 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -34.900 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: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -412.888376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.888376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.888376 (E_RNA) where: Base-Base interactions energy: -267.830 where: short stacking energy: -126.404 Base-Backbone interact. energy: -0.234 local terms energy: -144.824190 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -39.409 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: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -350.384565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.384565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.384565 (E_RNA) where: Base-Base interactions energy: -234.877 where: short stacking energy: -103.956 Base-Backbone interact. energy: 0.271 local terms energy: -118.475098 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -19.733 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: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -334.439124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.439124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.439124 (E_RNA) where: Base-Base interactions energy: -227.365 where: short stacking energy: -79.196 Base-Backbone interact. energy: -0.271 local terms energy: -106.802423 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -10.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -302.150494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.150494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.150494 (E_RNA) where: Base-Base interactions energy: -200.086 where: short stacking energy: -77.532 Base-Backbone interact. energy: -0.997 local terms energy: -101.067031 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -9.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -285.775142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.775142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.775142 (E_RNA) where: Base-Base interactions energy: -193.325 where: short stacking energy: -89.269 Base-Backbone interact. energy: 1.269 local terms energy: -93.719329 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -221.668356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.668356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.668356 (E_RNA) where: Base-Base interactions energy: -136.124 where: short stacking energy: -64.938 Base-Backbone interact. energy: -0.312 local terms energy: -85.232710 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -133.146925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.146925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.146925 (E_RNA) where: Base-Base interactions energy: -46.557 where: short stacking energy: -45.368 Base-Backbone interact. energy: -1.060 local terms energy: -85.529368 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -521.578914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.578914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.578914 (E_RNA) where: Base-Base interactions energy: -365.387 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.002 local terms energy: -156.189513 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -417.071639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.071639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.071639 (E_RNA) where: Base-Base interactions energy: -274.556 where: short stacking energy: -117.015 Base-Backbone interact. energy: -0.959 local terms energy: -141.556252 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -461.359982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.359982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.359982 (E_RNA) where: Base-Base interactions energy: -325.280 where: short stacking energy: -131.383 Base-Backbone interact. energy: 1.618 local terms energy: -137.697973 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -35.647 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: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -374.427702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.427702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.427702 (E_RNA) where: Base-Base interactions energy: -243.327 where: short stacking energy: -120.796 Base-Backbone interact. energy: -0.691 local terms energy: -130.410474 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -358.729297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.729297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.729297 (E_RNA) where: Base-Base interactions energy: -232.426 where: short stacking energy: -107.048 Base-Backbone interact. energy: 1.395 local terms energy: -129.033086 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -359.143839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.143839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.143839 (E_RNA) where: Base-Base interactions energy: -234.888 where: short stacking energy: -111.736 Base-Backbone interact. energy: 1.910 local terms energy: -126.165905 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -337.692015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.692015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.692015 (E_RNA) where: Base-Base interactions energy: -213.496 where: short stacking energy: -95.224 Base-Backbone interact. energy: 0.449 local terms energy: -124.644812 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -24.427 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: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -297.727237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.727237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.727237 (E_RNA) where: Base-Base interactions energy: -196.587 where: short stacking energy: -85.831 Base-Backbone interact. energy: 0.637 local terms energy: -101.776925 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -11.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -223.348031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.348031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.348031 (E_RNA) where: Base-Base interactions energy: -119.495 where: short stacking energy: -67.767 Base-Backbone interact. energy: -0.310 local terms energy: -103.543313 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -10.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -142.986819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.986819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.986819 (E_RNA) where: Base-Base interactions energy: -52.900 where: short stacking energy: -50.739 Base-Backbone interact. energy: 0.032 local terms energy: -91.234308 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -532.101062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.101062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.101062 (E_RNA) where: Base-Base interactions energy: -365.728 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.123 local terms energy: -166.249843 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -461.167057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.167057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.167057 (E_RNA) where: Base-Base interactions energy: -325.746 where: short stacking energy: -122.895 Base-Backbone interact. energy: 0.178 local terms energy: -135.599266 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -419.838210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.838210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.838210 (E_RNA) where: Base-Base interactions energy: -276.676 where: short stacking energy: -118.097 Base-Backbone interact. energy: -0.434 local terms energy: -142.728351 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -356.242321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.242321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.242321 (E_RNA) where: Base-Base interactions energy: -228.404 where: short stacking energy: -109.541 Base-Backbone interact. energy: -1.289 local terms energy: -126.548944 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -363.904201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.904201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.904201 (E_RNA) where: Base-Base interactions energy: -238.375 where: short stacking energy: -102.325 Base-Backbone interact. energy: 0.941 local terms energy: -126.470133 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -359.534414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.534414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.534414 (E_RNA) where: Base-Base interactions energy: -231.364 where: short stacking energy: -112.741 Base-Backbone interact. energy: 0.264 local terms energy: -128.434375 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -21.498 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: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -320.900787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.900787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.900787 (E_RNA) where: Base-Base interactions energy: -208.117 where: short stacking energy: -93.561 Base-Backbone interact. energy: -0.189 local terms energy: -112.594509 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -22.139 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: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -288.730882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.730882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.730882 (E_RNA) where: Base-Base interactions energy: -193.261 where: short stacking energy: -90.869 Base-Backbone interact. energy: -0.193 local terms energy: -95.277456 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -240.273014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.273014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.273014 (E_RNA) where: Base-Base interactions energy: -137.399 where: short stacking energy: -67.151 Base-Backbone interact. energy: 0.389 local terms energy: -103.263157 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -12.608 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: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -148.227623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.227623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.227623 (E_RNA) where: Base-Base interactions energy: -51.618 where: short stacking energy: -44.674 Base-Backbone interact. energy: -0.913 local terms energy: -95.696182 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -529.636300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.636300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.636300 (E_RNA) where: Base-Base interactions energy: -357.649 where: short stacking energy: -146.229 Base-Backbone interact. energy: -0.592 local terms energy: -171.395552 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -490.294874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.294874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.294874 (E_RNA) where: Base-Base interactions energy: -351.228 where: short stacking energy: -135.107 Base-Backbone interact. energy: -2.288 local terms energy: -136.778496 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -416.096095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.096095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.096095 (E_RNA) where: Base-Base interactions energy: -287.899 where: short stacking energy: -119.610 Base-Backbone interact. energy: -1.020 local terms energy: -127.177219 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -31.699 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: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -378.774246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.774246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.774246 (E_RNA) where: Base-Base interactions energy: -243.570 where: short stacking energy: -108.386 Base-Backbone interact. energy: -0.888 local terms energy: -134.416030 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -364.040383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.040383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.040383 (E_RNA) where: Base-Base interactions energy: -240.130 where: short stacking energy: -107.858 Base-Backbone interact. energy: 0.007 local terms energy: -123.917182 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -26.744 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -350.365144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.365144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.365144 (E_RNA) where: Base-Base interactions energy: -236.205 where: short stacking energy: -99.323 Base-Backbone interact. energy: -0.986 local terms energy: -113.173639 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -321.918146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.918146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.918146 (E_RNA) where: Base-Base interactions energy: -217.387 where: short stacking energy: -100.949 Base-Backbone interact. energy: -0.235 local terms energy: -104.296045 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -19.908 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: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -333.394844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.394844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.394844 (E_RNA) where: Base-Base interactions energy: -221.620 where: short stacking energy: -99.748 Base-Backbone interact. energy: -1.401 local terms energy: -110.374329 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -229.204319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.204319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.204319 (E_RNA) where: Base-Base interactions energy: -121.085 where: short stacking energy: -59.183 Base-Backbone interact. energy: -0.067 local terms energy: -108.052644 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -179.315548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.315548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.315548 (E_RNA) where: Base-Base interactions energy: -91.316 where: short stacking energy: -42.284 Base-Backbone interact. energy: 0.316 local terms energy: -88.315311 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -533.028209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.028209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.028209 (E_RNA) where: Base-Base interactions energy: -366.326 where: short stacking energy: -149.943 Base-Backbone interact. energy: -0.004 local terms energy: -166.698585 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -484.427866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.427866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.427866 (E_RNA) where: Base-Base interactions energy: -342.070 where: short stacking energy: -130.761 Base-Backbone interact. energy: 1.456 local terms energy: -143.813850 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -26.663 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -415.822399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.822399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.822399 (E_RNA) where: Base-Base interactions energy: -273.614 where: short stacking energy: -123.940 Base-Backbone interact. energy: -0.386 local terms energy: -141.822341 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -376.275097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.275097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.275097 (E_RNA) where: Base-Base interactions energy: -248.512 where: short stacking energy: -122.935 Base-Backbone interact. energy: -1.066 local terms energy: -126.697347 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -27.854 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -364.827771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.827771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.827771 (E_RNA) where: Base-Base interactions energy: -242.846 where: short stacking energy: -110.180 Base-Backbone interact. energy: -0.499 local terms energy: -121.483158 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -18.204 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: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -342.144069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.144069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.144069 (E_RNA) where: Base-Base interactions energy: -217.419 where: short stacking energy: -100.836 Base-Backbone interact. energy: -2.050 local terms energy: -122.674269 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -22.028 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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -320.357807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.357807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.357807 (E_RNA) where: Base-Base interactions energy: -208.184 where: short stacking energy: -90.039 Base-Backbone interact. energy: 0.137 local terms energy: -112.310760 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -320.775101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.775101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.775101 (E_RNA) where: Base-Base interactions energy: -215.893 where: short stacking energy: -90.272 Base-Backbone interact. energy: 0.564 local terms energy: -105.446832 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -224.417300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.417300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.417300 (E_RNA) where: Base-Base interactions energy: -131.687 where: short stacking energy: -69.411 Base-Backbone interact. energy: 0.540 local terms energy: -93.270255 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -202.253656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.253656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.253656 (E_RNA) where: Base-Base interactions energy: -105.758 where: short stacking energy: -58.471 Base-Backbone interact. energy: -0.428 local terms energy: -96.067323 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -529.987765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.987765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.987765 (E_RNA) where: Base-Base interactions energy: -367.727 where: short stacking energy: -154.790 Base-Backbone interact. energy: 1.873 local terms energy: -164.134037 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -479.217406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.217406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.217406 (E_RNA) where: Base-Base interactions energy: -329.870 where: short stacking energy: -133.422 Base-Backbone interact. energy: -1.762 local terms energy: -147.585342 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -33.131 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: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -423.411915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.411915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.411915 (E_RNA) where: Base-Base interactions energy: -276.132 where: short stacking energy: -118.591 Base-Backbone interact. energy: -0.143 local terms energy: -147.137027 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -370.372120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.372120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.372120 (E_RNA) where: Base-Base interactions energy: -245.140 where: short stacking energy: -116.930 Base-Backbone interact. energy: 3.531 local terms energy: -128.763253 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -325.837459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.837459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.837459 (E_RNA) where: Base-Base interactions energy: -200.493 where: short stacking energy: -90.648 Base-Backbone interact. energy: 1.460 local terms energy: -126.803988 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.768 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: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -333.562422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.562422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.562422 (E_RNA) where: Base-Base interactions energy: -211.716 where: short stacking energy: -102.469 Base-Backbone interact. energy: -0.604 local terms energy: -121.242360 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -14.531 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: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -288.925938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.925938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.925938 (E_RNA) where: Base-Base interactions energy: -168.294 where: short stacking energy: -78.702 Base-Backbone interact. energy: -1.202 local terms energy: -119.429751 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -291.601916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.601916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.601916 (E_RNA) where: Base-Base interactions energy: -178.078 where: short stacking energy: -97.298 Base-Backbone interact. energy: -0.355 local terms energy: -113.168406 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -261.597175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.597175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.597175 (E_RNA) where: Base-Base interactions energy: -162.249 where: short stacking energy: -80.637 Base-Backbone interact. energy: -0.402 local terms energy: -99.580651 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -14.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -197.278966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.278966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.278966 (E_RNA) where: Base-Base interactions energy: -107.323 where: short stacking energy: -51.886 Base-Backbone interact. energy: 0.187 local terms energy: -90.321303 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -533.703674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.703674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.703674 (E_RNA) where: Base-Base interactions energy: -364.344 where: short stacking energy: -156.990 Base-Backbone interact. energy: -1.169 local terms energy: -168.190922 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -466.454287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.454287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.454287 (E_RNA) where: Base-Base interactions energy: -324.265 where: short stacking energy: -121.881 Base-Backbone interact. energy: -0.440 local terms energy: -141.749143 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -32.879 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: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -432.174705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.174705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.174705 (E_RNA) where: Base-Base interactions energy: -297.094 where: short stacking energy: -119.491 Base-Backbone interact. energy: -0.712 local terms energy: -134.368085 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -34.361 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: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -375.083351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.083351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.083351 (E_RNA) where: Base-Base interactions energy: -261.034 where: short stacking energy: -124.322 Base-Backbone interact. energy: -0.170 local terms energy: -113.879378 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -340.278474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.278474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.278474 (E_RNA) where: Base-Base interactions energy: -217.535 where: short stacking energy: -97.565 Base-Backbone interact. energy: -0.316 local terms energy: -122.427404 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -336.761454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.761454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.761454 (E_RNA) where: Base-Base interactions energy: -217.397 where: short stacking energy: -99.983 Base-Backbone interact. energy: -0.836 local terms energy: -118.528204 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -301.563993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.563993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.563993 (E_RNA) where: Base-Base interactions energy: -183.964 where: short stacking energy: -84.609 Base-Backbone interact. energy: -0.434 local terms energy: -117.166474 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -232.846107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.846107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.846107 (E_RNA) where: Base-Base interactions energy: -128.428 where: short stacking energy: -65.334 Base-Backbone interact. energy: -0.722 local terms energy: -104.853111 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -216.051204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.051204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.051204 (E_RNA) where: Base-Base interactions energy: -116.442 where: short stacking energy: -59.641 Base-Backbone interact. energy: -2.013 local terms energy: -97.595759 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -211.591192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.591192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.591192 (E_RNA) where: Base-Base interactions energy: -108.311 where: short stacking energy: -59.053 Base-Backbone interact. energy: -0.087 local terms energy: -103.193060 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -13.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -522.849773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.849773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.849773 (E_RNA) where: Base-Base interactions energy: -363.946 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.602 local terms energy: -158.302083 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -468.915288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.915288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.915288 (E_RNA) where: Base-Base interactions energy: -334.821 where: short stacking energy: -127.045 Base-Backbone interact. energy: -0.569 local terms energy: -133.525339 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -30.828 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: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -429.571522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.571522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.571522 (E_RNA) where: Base-Base interactions energy: -280.828 where: short stacking energy: -135.661 Base-Backbone interact. energy: -0.931 local terms energy: -147.812957 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -377.945129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.945129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.945129 (E_RNA) where: Base-Base interactions energy: -252.779 where: short stacking energy: -108.851 Base-Backbone interact. energy: -1.385 local terms energy: -125.182306 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -370.921074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.921074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.921074 (E_RNA) where: Base-Base interactions energy: -239.964 where: short stacking energy: -98.303 Base-Backbone interact. energy: -1.281 local terms energy: -129.676234 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -30.980 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: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -329.341505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.341505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.341505 (E_RNA) where: Base-Base interactions energy: -209.628 where: short stacking energy: -102.667 Base-Backbone interact. energy: 0.047 local terms energy: -119.760253 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -331.771344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.771344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.771344 (E_RNA) where: Base-Base interactions energy: -201.511 where: short stacking energy: -99.771 Base-Backbone interact. energy: -2.537 local terms energy: -127.723100 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -277.900472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.900472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.900472 (E_RNA) where: Base-Base interactions energy: -159.652 where: short stacking energy: -84.661 Base-Backbone interact. energy: -0.208 local terms energy: -118.040133 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -246.908444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.908444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.908444 (E_RNA) where: Base-Base interactions energy: -146.161 where: short stacking energy: -82.127 Base-Backbone interact. energy: -0.282 local terms energy: -100.465080 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -17.611 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: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -190.281218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.281218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.281218 (E_RNA) where: Base-Base interactions energy: -99.871 where: short stacking energy: -52.443 Base-Backbone interact. energy: -0.592 local terms energy: -89.818190 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -514.076074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.076074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.076074 (E_RNA) where: Base-Base interactions energy: -355.837 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.234 local terms energy: -158.005334 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -462.726539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.726539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.726539 (E_RNA) where: Base-Base interactions energy: -329.638 where: short stacking energy: -126.808 Base-Backbone interact. energy: -1.747 local terms energy: -131.341419 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -404.222155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.222155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.222155 (E_RNA) where: Base-Base interactions energy: -252.853 where: short stacking energy: -112.733 Base-Backbone interact. energy: -0.477 local terms energy: -150.891602 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -372.582048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.582048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.582048 (E_RNA) where: Base-Base interactions energy: -238.183 where: short stacking energy: -110.959 Base-Backbone interact. energy: -0.797 local terms energy: -133.601567 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -369.135533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.135533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.135533 (E_RNA) where: Base-Base interactions energy: -234.502 where: short stacking energy: -108.972 Base-Backbone interact. energy: -0.433 local terms energy: -134.201055 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -29.980 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: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -347.295533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.295533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.295533 (E_RNA) where: Base-Base interactions energy: -223.207 where: short stacking energy: -109.720 Base-Backbone interact. energy: -0.173 local terms energy: -123.915743 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -29.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -315.179469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.179469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.179469 (E_RNA) where: Base-Base interactions energy: -194.494 where: short stacking energy: -107.329 Base-Backbone interact. energy: -0.334 local terms energy: -120.351197 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -241.394299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.394299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.394299 (E_RNA) where: Base-Base interactions energy: -134.534 where: short stacking energy: -66.113 Base-Backbone interact. energy: -0.660 local terms energy: -106.200913 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -217.030101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.030101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.030101 (E_RNA) where: Base-Base interactions energy: -126.373 where: short stacking energy: -66.949 Base-Backbone interact. energy: -0.931 local terms energy: -89.725335 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -1.740 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: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -194.326798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.326798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.326798 (E_RNA) where: Base-Base interactions energy: -103.484 where: short stacking energy: -68.058 Base-Backbone interact. energy: 1.300 local terms energy: -92.142584 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -515.405178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.405178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.405178 (E_RNA) where: Base-Base interactions energy: -355.858 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.435 local terms energy: -159.201185 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -486.388279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.388279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.388279 (E_RNA) where: Base-Base interactions energy: -339.184 where: short stacking energy: -141.201 Base-Backbone interact. energy: 0.269 local terms energy: -147.473008 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -34.647 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: 84 Temperature: 1.000000 Total energy: -408.988578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.988578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.988578 (E_RNA) where: Base-Base interactions energy: -274.740 where: short stacking energy: -120.788 Base-Backbone interact. energy: -0.305 local terms energy: -133.943397 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -371.286876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.286876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.286876 (E_RNA) where: Base-Base interactions energy: -247.197 where: short stacking energy: -113.895 Base-Backbone interact. energy: -0.577 local terms energy: -123.512597 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -379.478222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.478222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.478222 (E_RNA) where: Base-Base interactions energy: -249.087 where: short stacking energy: -111.975 Base-Backbone interact. energy: -0.127 local terms energy: -130.264867 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -29.144 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -359.782219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.782219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.782219 (E_RNA) where: Base-Base interactions energy: -233.817 where: short stacking energy: -101.957 Base-Backbone interact. energy: -0.260 local terms energy: -125.705374 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -27.238 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: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -289.509068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.509068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.509068 (E_RNA) where: Base-Base interactions energy: -183.089 where: short stacking energy: -92.936 Base-Backbone interact. energy: 3.928 local terms energy: -110.348011 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -254.442530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.442530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.442530 (E_RNA) where: Base-Base interactions energy: -157.677 where: short stacking energy: -69.011 Base-Backbone interact. energy: -0.855 local terms energy: -95.910649 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -191.092815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.092815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.092815 (E_RNA) where: Base-Base interactions energy: -110.052 where: short stacking energy: -63.999 Base-Backbone interact. energy: 0.515 local terms energy: -81.555948 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -184.801126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.801126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.801126 (E_RNA) where: Base-Base interactions energy: -111.342 where: short stacking energy: -65.004 Base-Backbone interact. energy: -0.370 local terms energy: -73.088727 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -516.322215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.322215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.322215 (E_RNA) where: Base-Base interactions energy: -355.517 where: short stacking energy: -153.854 Base-Backbone interact. energy: -1.526 local terms energy: -160.882344 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -474.434796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.434796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.434796 (E_RNA) where: Base-Base interactions energy: -341.938 where: short stacking energy: -141.142 Base-Backbone interact. energy: -0.905 local terms energy: -131.592094 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -35.305 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: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -407.428823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.428823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.428823 (E_RNA) where: Base-Base interactions energy: -269.306 where: short stacking energy: -122.381 Base-Backbone interact. energy: -0.265 local terms energy: -137.857974 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -388.772857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.772857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.772857 (E_RNA) where: Base-Base interactions energy: -249.472 where: short stacking energy: -109.585 Base-Backbone interact. energy: -1.865 local terms energy: -137.435685 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -26.090 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: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -382.100740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.100740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.100740 (E_RNA) where: Base-Base interactions energy: -250.837 where: short stacking energy: -105.974 Base-Backbone interact. energy: 1.178 local terms energy: -132.440809 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -345.147900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.147900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.147900 (E_RNA) where: Base-Base interactions energy: -233.774 where: short stacking energy: -97.024 Base-Backbone interact. energy: -0.487 local terms energy: -110.886548 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -285.287267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.287267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.287267 (E_RNA) where: Base-Base interactions energy: -170.234 where: short stacking energy: -76.659 Base-Backbone interact. energy: -0.154 local terms energy: -114.899831 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -272.097793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.097793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.097793 (E_RNA) where: Base-Base interactions energy: -154.097 where: short stacking energy: -85.127 Base-Backbone interact. energy: -0.222 local terms energy: -117.778180 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -200.282834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.282834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.282834 (E_RNA) where: Base-Base interactions energy: -97.050 where: short stacking energy: -44.063 Base-Backbone interact. energy: -0.573 local terms energy: -102.660066 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -203.188999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.188999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.188999 (E_RNA) where: Base-Base interactions energy: -121.169 where: short stacking energy: -59.132 Base-Backbone interact. energy: -0.741 local terms energy: -81.279197 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -10.927 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -528.786217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.786217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.786217 (E_RNA) where: Base-Base interactions energy: -362.975 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.201 local terms energy: -166.129563 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -457.139130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.139130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.139130 (E_RNA) where: Base-Base interactions energy: -322.767 where: short stacking energy: -126.288 Base-Backbone interact. energy: -0.973 local terms energy: -133.399498 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -396.058675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.058675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.058675 (E_RNA) where: Base-Base interactions energy: -260.718 where: short stacking energy: -108.508 Base-Backbone interact. energy: -0.639 local terms energy: -134.701717 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -23.600 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: 86 Temperature: 1.050000 Total energy: -406.661541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.661541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.661541 (E_RNA) where: Base-Base interactions energy: -263.605 where: short stacking energy: -131.654 Base-Backbone interact. energy: -0.159 local terms energy: -142.897192 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -37.674 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: 86 Temperature: 1.100000 Total energy: -348.309937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.309937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.309937 (E_RNA) where: Base-Base interactions energy: -220.851 where: short stacking energy: -108.356 Base-Backbone interact. energy: -3.681 local terms energy: -123.777711 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -19.811 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: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -348.667820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.667820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.667820 (E_RNA) where: Base-Base interactions energy: -231.597 where: short stacking energy: -93.149 Base-Backbone interact. energy: 1.925 local terms energy: -118.995748 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -18.787 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -259.700860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.700860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.700860 (E_RNA) where: Base-Base interactions energy: -156.494 where: short stacking energy: -65.107 Base-Backbone interact. energy: -3.075 local terms energy: -100.131785 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -270.032227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.032227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.032227 (E_RNA) where: Base-Base interactions energy: -161.497 where: short stacking energy: -72.283 Base-Backbone interact. energy: -0.551 local terms energy: -108.667001 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -14.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -230.474921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.474921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.474921 (E_RNA) where: Base-Base interactions energy: -124.169 where: short stacking energy: -66.175 Base-Backbone interact. energy: -0.455 local terms energy: -105.850114 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -14.984 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -188.945392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.945392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.945392 (E_RNA) where: Base-Base interactions energy: -95.221 where: short stacking energy: -52.943 Base-Backbone interact. energy: -0.285 local terms energy: -93.780292 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -519.948290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.948290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.948290 (E_RNA) where: Base-Base interactions energy: -367.509 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.175 local terms energy: -152.608205 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -476.411068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.411068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.411068 (E_RNA) where: Base-Base interactions energy: -337.042 where: short stacking energy: -136.919 Base-Backbone interact. energy: -0.861 local terms energy: -138.507803 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -400.832187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.832187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.832187 (E_RNA) where: Base-Base interactions energy: -261.343 where: short stacking energy: -114.548 Base-Backbone interact. energy: -0.584 local terms energy: -138.904947 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -28.093 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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -362.608652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.608652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.608652 (E_RNA) where: Base-Base interactions energy: -242.123 where: short stacking energy: -105.316 Base-Backbone interact. energy: -0.686 local terms energy: -119.799314 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -384.837688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.837688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.837688 (E_RNA) where: Base-Base interactions energy: -257.641 where: short stacking energy: -127.127 Base-Backbone interact. energy: 3.497 local terms energy: -130.693304 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -33.531 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: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -344.632477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.632477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.632477 (E_RNA) where: Base-Base interactions energy: -221.252 where: short stacking energy: -100.824 Base-Backbone interact. energy: -0.927 local terms energy: -122.453347 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -255.603628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.603628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.603628 (E_RNA) where: Base-Base interactions energy: -158.993 where: short stacking energy: -72.227 Base-Backbone interact. energy: 0.059 local terms energy: -96.669349 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -271.576605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.576605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.576605 (E_RNA) where: Base-Base interactions energy: -159.516 where: short stacking energy: -74.259 Base-Backbone interact. energy: -0.303 local terms energy: -111.757471 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -226.503370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.503370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.503370 (E_RNA) where: Base-Base interactions energy: -126.259 where: short stacking energy: -66.090 Base-Backbone interact. energy: -0.436 local terms energy: -102.575972 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -15.987 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: 2.768 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -192.545886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.545886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.545886 (E_RNA) where: Base-Base interactions energy: -97.758 where: short stacking energy: -47.873 Base-Backbone interact. energy: 0.973 local terms energy: -95.761337 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: 0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -531.705977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.705977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.705977 (E_RNA) where: Base-Base interactions energy: -371.752 where: short stacking energy: -146.259 Base-Backbone interact. energy: -0.018 local terms energy: -160.093230 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -486.646650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.646650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.646650 (E_RNA) where: Base-Base interactions energy: -339.899 where: short stacking energy: -144.153 Base-Backbone interact. energy: 0.419 local terms energy: -147.166814 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -413.055700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.055700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.055700 (E_RNA) where: Base-Base interactions energy: -278.834 where: short stacking energy: -119.699 Base-Backbone interact. energy: 1.608 local terms energy: -135.829461 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -366.924953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.924953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.924953 (E_RNA) where: Base-Base interactions energy: -237.114 where: short stacking energy: -109.066 Base-Backbone interact. energy: -1.897 local terms energy: -127.913752 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -351.403164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.403164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.403164 (E_RNA) where: Base-Base interactions energy: -228.300 where: short stacking energy: -90.510 Base-Backbone interact. energy: 1.295 local terms energy: -125.021642 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -379.202860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.202860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.202860 (E_RNA) where: Base-Base interactions energy: -250.591 where: short stacking energy: -122.924 Base-Backbone interact. energy: -0.478 local terms energy: -128.134322 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -28.209 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: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -287.510823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.510823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.510823 (E_RNA) where: Base-Base interactions energy: -176.187 where: short stacking energy: -93.802 Base-Backbone interact. energy: 0.398 local terms energy: -111.722102 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -17.730 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: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -257.093269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.093269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.093269 (E_RNA) where: Base-Base interactions energy: -155.359 where: short stacking energy: -71.734 Base-Backbone interact. energy: -0.308 local terms energy: -101.425796 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -216.535662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.535662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.535662 (E_RNA) where: Base-Base interactions energy: -104.347 where: short stacking energy: -53.643 Base-Backbone interact. energy: -1.226 local terms energy: -110.963428 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -265.154643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.154643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.154643 (E_RNA) where: Base-Base interactions energy: -160.992 where: short stacking energy: -76.496 Base-Backbone interact. energy: -0.643 local terms energy: -103.519451 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -518.756287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.756287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.756287 (E_RNA) where: Base-Base interactions energy: -365.156 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.756 local terms energy: -152.844963 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -482.473830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.473830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.473830 (E_RNA) where: Base-Base interactions energy: -350.287 where: short stacking energy: -139.262 Base-Backbone interact. energy: -0.592 local terms energy: -131.594244 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -410.110720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.110720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.110720 (E_RNA) where: Base-Base interactions energy: -270.617 where: short stacking energy: -129.300 Base-Backbone interact. energy: -0.875 local terms energy: -138.618737 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -369.995467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.995467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.995467 (E_RNA) where: Base-Base interactions energy: -242.845 where: short stacking energy: -111.393 Base-Backbone interact. energy: -0.767 local terms energy: -126.383909 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -355.913297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.913297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.913297 (E_RNA) where: Base-Base interactions energy: -229.159 where: short stacking energy: -107.301 Base-Backbone interact. energy: -1.237 local terms energy: -125.517564 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -356.150845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.150845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.150845 (E_RNA) where: Base-Base interactions energy: -233.980 where: short stacking energy: -93.463 Base-Backbone interact. energy: -1.408 local terms energy: -120.763005 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -276.025544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.025544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.025544 (E_RNA) where: Base-Base interactions energy: -167.749 where: short stacking energy: -90.756 Base-Backbone interact. energy: -0.639 local terms energy: -107.637419 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -19.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -235.319146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.319146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.319146 (E_RNA) where: Base-Base interactions energy: -132.195 where: short stacking energy: -76.825 Base-Backbone interact. energy: -0.220 local terms energy: -102.904575 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -12.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -218.297922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.297922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.297922 (E_RNA) where: Base-Base interactions energy: -116.656 where: short stacking energy: -51.861 Base-Backbone interact. energy: -0.504 local terms energy: -101.137364 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -251.889651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.889651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.889651 (E_RNA) where: Base-Base interactions energy: -151.091 where: short stacking energy: -68.960 Base-Backbone interact. energy: -0.497 local terms energy: -100.302490 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -9.363 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: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -524.568827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.568827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.568827 (E_RNA) where: Base-Base interactions energy: -364.230 where: short stacking energy: -156.340 Base-Backbone interact. energy: 0.571 local terms energy: -160.909835 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -487.166207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.166207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.166207 (E_RNA) where: Base-Base interactions energy: -328.878 where: short stacking energy: -129.144 Base-Backbone interact. energy: -2.130 local terms energy: -156.158127 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -399.078549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.078549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.078549 (E_RNA) where: Base-Base interactions energy: -265.217 where: short stacking energy: -121.313 Base-Backbone interact. energy: -0.673 local terms energy: -133.187912 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -397.198347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.198347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.198347 (E_RNA) where: Base-Base interactions energy: -270.652 where: short stacking energy: -118.883 Base-Backbone interact. energy: -0.220 local terms energy: -126.326442 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -359.027109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.027109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.027109 (E_RNA) where: Base-Base interactions energy: -225.324 where: short stacking energy: -104.712 Base-Backbone interact. energy: -1.624 local terms energy: -132.079089 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -332.703707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.703707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.703707 (E_RNA) where: Base-Base interactions energy: -220.580 where: short stacking energy: -93.219 Base-Backbone interact. energy: -1.978 local terms energy: -110.146023 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -16.435 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: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -299.601837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.601837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.601837 (E_RNA) where: Base-Base interactions energy: -194.196 where: short stacking energy: -101.251 Base-Backbone interact. energy: 0.272 local terms energy: -105.678561 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -240.389890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.389890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.389890 (E_RNA) where: Base-Base interactions energy: -135.781 where: short stacking energy: -68.795 Base-Backbone interact. energy: -0.196 local terms energy: -104.412461 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -14.643 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: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -209.334466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.334466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.334466 (E_RNA) where: Base-Base interactions energy: -124.748 where: short stacking energy: -52.402 Base-Backbone interact. energy: -0.262 local terms energy: -84.325036 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -204.070112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.070112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.070112 (E_RNA) where: Base-Base interactions energy: -115.568 where: short stacking energy: -69.097 Base-Backbone interact. energy: -1.775 local terms energy: -86.726527 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -517.692912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.692912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.692912 (E_RNA) where: Base-Base interactions energy: -357.696 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.772 local terms energy: -159.740591 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -476.249432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.249432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.249432 (E_RNA) where: Base-Base interactions energy: -327.539 where: short stacking energy: -122.825 Base-Backbone interact. energy: -1.973 local terms energy: -146.738177 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -369.425907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.425907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.425907 (E_RNA) where: Base-Base interactions energy: -234.712 where: short stacking energy: -97.116 Base-Backbone interact. energy: -0.356 local terms energy: -134.357487 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -23.588 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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -387.819616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.819616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.819616 (E_RNA) where: Base-Base interactions energy: -253.443 where: short stacking energy: -109.816 Base-Backbone interact. energy: 0.718 local terms energy: -135.094936 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -365.107910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.107910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.107910 (E_RNA) where: Base-Base interactions energy: -225.336 where: short stacking energy: -109.735 Base-Backbone interact. energy: -0.022 local terms energy: -139.749464 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -322.111088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.111088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.111088 (E_RNA) where: Base-Base interactions energy: -207.383 where: short stacking energy: -88.709 Base-Backbone interact. energy: 0.314 local terms energy: -115.041690 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -18.823 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: 91 Temperature: 1.200000 Total energy: -300.884649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.884649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.884649 (E_RNA) where: Base-Base interactions energy: -185.457 where: short stacking energy: -95.509 Base-Backbone interact. energy: -0.613 local terms energy: -114.815463 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -23.519 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: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -234.618948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.618948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.618948 (E_RNA) where: Base-Base interactions energy: -133.375 where: short stacking energy: -69.992 Base-Backbone interact. energy: 0.384 local terms energy: -101.628140 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -12.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -234.149439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.149439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.149439 (E_RNA) where: Base-Base interactions energy: -123.393 where: short stacking energy: -62.498 Base-Backbone interact. energy: -1.953 local terms energy: -108.803241 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -138.159771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.159771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.159771 (E_RNA) where: Base-Base interactions energy: -57.119 where: short stacking energy: -37.785 Base-Backbone interact. energy: -0.422 local terms energy: -80.619714 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: 3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -540.893822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.893822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.893822 (E_RNA) where: Base-Base interactions energy: -368.999 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.619 local terms energy: -171.288894 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -481.729005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.729005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.729005 (E_RNA) where: Base-Base interactions energy: -350.300 where: short stacking energy: -133.884 Base-Backbone interact. energy: -0.274 local terms energy: -131.154928 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -405.382963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.382963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.382963 (E_RNA) where: Base-Base interactions energy: -262.025 where: short stacking energy: -114.478 Base-Backbone interact. energy: -0.841 local terms energy: -142.517493 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -32.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -379.946594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.946594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.946594 (E_RNA) where: Base-Base interactions energy: -263.807 where: short stacking energy: -107.473 Base-Backbone interact. energy: -0.470 local terms energy: -115.669815 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -352.556020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.556020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.556020 (E_RNA) where: Base-Base interactions energy: -215.994 where: short stacking energy: -99.664 Base-Backbone interact. energy: -1.511 local terms energy: -135.050911 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -368.367606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.367606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.367606 (E_RNA) where: Base-Base interactions energy: -231.587 where: short stacking energy: -107.297 Base-Backbone interact. energy: -0.300 local terms energy: -136.479963 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -26.191 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: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -297.125580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.125580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.125580 (E_RNA) where: Base-Base interactions energy: -177.074 where: short stacking energy: -85.967 Base-Backbone interact. energy: -0.707 local terms energy: -119.344906 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -206.063733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.063733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.063733 (E_RNA) where: Base-Base interactions energy: -112.842 where: short stacking energy: -62.178 Base-Backbone interact. energy: 1.323 local terms energy: -94.544940 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -18.541 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -272.878928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.878928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.878928 (E_RNA) where: Base-Base interactions energy: -162.796 where: short stacking energy: -88.245 Base-Backbone interact. energy: -0.066 local terms energy: -110.017030 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -19.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -151.494454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.494454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.494454 (E_RNA) where: Base-Base interactions energy: -68.870 where: short stacking energy: -49.763 Base-Backbone interact. energy: -1.097 local terms energy: -81.527351 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -526.857748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.857748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.857748 (E_RNA) where: Base-Base interactions energy: -364.399 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.600 local terms energy: -162.761014 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -481.941104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.941104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.941104 (E_RNA) where: Base-Base interactions energy: -335.011 where: short stacking energy: -129.276 Base-Backbone interact. energy: -0.335 local terms energy: -146.594664 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -33.331 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: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -416.942779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.942779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.942779 (E_RNA) where: Base-Base interactions energy: -278.504 where: short stacking energy: -126.767 Base-Backbone interact. energy: -0.277 local terms energy: -138.161642 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -431.676769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.676769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.676769 (E_RNA) where: Base-Base interactions energy: -293.254 where: short stacking energy: -115.858 Base-Backbone interact. energy: -1.687 local terms energy: -136.735915 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -321.010685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.010685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.010685 (E_RNA) where: Base-Base interactions energy: -205.388 where: short stacking energy: -102.123 Base-Backbone interact. energy: -0.349 local terms energy: -115.273297 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -13.598 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: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -370.439713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.439713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.439713 (E_RNA) where: Base-Base interactions energy: -244.682 where: short stacking energy: -104.289 Base-Backbone interact. energy: -0.669 local terms energy: -125.088347 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -25.034 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: 93 Temperature: 1.200000 Total energy: -294.149237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.149237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.149237 (E_RNA) where: Base-Base interactions energy: -176.290 where: short stacking energy: -86.921 Base-Backbone interact. energy: -0.702 local terms energy: -117.156869 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -241.177638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.177638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.177638 (E_RNA) where: Base-Base interactions energy: -137.784 where: short stacking energy: -79.356 Base-Backbone interact. energy: -0.053 local terms energy: -103.339990 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -203.572779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.572779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.572779 (E_RNA) where: Base-Base interactions energy: -103.306 where: short stacking energy: -54.584 Base-Backbone interact. energy: -0.841 local terms energy: -99.657824 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -136.898833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.898833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.898833 (E_RNA) where: Base-Base interactions energy: -42.255 where: short stacking energy: -38.979 Base-Backbone interact. energy: -1.721 local terms energy: -92.922753 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -533.656034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.656034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.656034 (E_RNA) where: Base-Base interactions energy: -371.763 where: short stacking energy: -153.060 Base-Backbone interact. energy: -0.037 local terms energy: -161.856020 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -487.241476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.241476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.241476 (E_RNA) where: Base-Base interactions energy: -350.035 where: short stacking energy: -132.673 Base-Backbone interact. energy: -0.397 local terms energy: -136.809704 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -422.028827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.028827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.028827 (E_RNA) where: Base-Base interactions energy: -289.302 where: short stacking energy: -133.441 Base-Backbone interact. energy: 0.931 local terms energy: -133.657736 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -455.193820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.193820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.193820 (E_RNA) where: Base-Base interactions energy: -316.723 where: short stacking energy: -123.677 Base-Backbone interact. energy: -1.202 local terms energy: -137.269051 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -352.351424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.351424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.351424 (E_RNA) where: Base-Base interactions energy: -227.553 where: short stacking energy: -108.978 Base-Backbone interact. energy: -0.485 local terms energy: -124.313981 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -29.103 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: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -360.504346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.504346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.504346 (E_RNA) where: Base-Base interactions energy: -231.803 where: short stacking energy: -104.612 Base-Backbone interact. energy: -2.314 local terms energy: -126.387297 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -24.810 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: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -232.762560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.762560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.762560 (E_RNA) where: Base-Base interactions energy: -123.546 where: short stacking energy: -62.457 Base-Backbone interact. energy: 0.387 local terms energy: -109.603065 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -9.140 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: 94 Temperature: 1.250000 Total energy: -289.049933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.049933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.049933 (E_RNA) where: Base-Base interactions energy: -177.637 where: short stacking energy: -86.471 Base-Backbone interact. energy: 1.206 local terms energy: -112.619535 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -214.846826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.846826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.846826 (E_RNA) where: Base-Base interactions energy: -129.802 where: short stacking energy: -67.130 Base-Backbone interact. energy: -1.042 local terms energy: -84.002849 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: 2.228 tors. eta vs tors. theta energy: -13.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -127.029897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.029897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.029897 (E_RNA) where: Base-Base interactions energy: -51.085 where: short stacking energy: -44.056 Base-Backbone interact. energy: -0.611 local terms energy: -75.334467 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -12.342 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: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -515.236270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.236270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.236270 (E_RNA) where: Base-Base interactions energy: -359.027 where: short stacking energy: -155.879 Base-Backbone interact. energy: -0.010 local terms energy: -156.199567 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -504.446005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.446005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.446005 (E_RNA) where: Base-Base interactions energy: -360.060 where: short stacking energy: -137.312 Base-Backbone interact. energy: 0.038 local terms energy: -144.423852 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -35.564 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: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -412.425659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.425659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.425659 (E_RNA) where: Base-Base interactions energy: -277.246 where: short stacking energy: -124.537 Base-Backbone interact. energy: -0.335 local terms energy: -134.845097 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -463.703759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.703759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.703759 (E_RNA) where: Base-Base interactions energy: -326.662 where: short stacking energy: -129.236 Base-Backbone interact. energy: -1.529 local terms energy: -135.512332 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -23.897 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: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -361.083288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.083288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.083288 (E_RNA) where: Base-Base interactions energy: -229.748 where: short stacking energy: -101.546 Base-Backbone interact. energy: -0.144 local terms energy: -131.191123 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -357.088474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.088474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.088474 (E_RNA) where: Base-Base interactions energy: -231.392 where: short stacking energy: -104.712 Base-Backbone interact. energy: -1.068 local terms energy: -124.628126 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -251.122427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.122427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.122427 (E_RNA) where: Base-Base interactions energy: -139.298 where: short stacking energy: -67.608 Base-Backbone interact. energy: -1.041 local terms energy: -110.783692 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -12.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -288.037076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.037076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.037076 (E_RNA) where: Base-Base interactions energy: -171.783 where: short stacking energy: -86.748 Base-Backbone interact. energy: -0.030 local terms energy: -116.224357 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -205.185705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.185705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.185705 (E_RNA) where: Base-Base interactions energy: -96.373 where: short stacking energy: -51.129 Base-Backbone interact. energy: -0.694 local terms energy: -108.118795 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -21.134 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: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -132.053809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.053809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.053809 (E_RNA) where: Base-Base interactions energy: -44.948 where: short stacking energy: -39.664 Base-Backbone interact. energy: -0.438 local terms energy: -86.667509 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -1.551 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: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -487.791555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.791555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.791555 (E_RNA) where: Base-Base interactions energy: -338.599 where: short stacking energy: -136.388 Base-Backbone interact. energy: 0.118 local terms energy: -149.310297 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -528.913232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.913232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.913232 (E_RNA) where: Base-Base interactions energy: -364.008 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.381 local terms energy: -164.787303 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -455.142516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.142516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.142516 (E_RNA) where: Base-Base interactions energy: -320.173 where: short stacking energy: -128.056 Base-Backbone interact. energy: -1.494 local terms energy: -133.475673 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -21.688 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: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -383.899838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.899838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.899838 (E_RNA) where: Base-Base interactions energy: -244.291 where: short stacking energy: -112.759 Base-Backbone interact. energy: 0.852 local terms energy: -140.460942 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -373.598994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.598994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.598994 (E_RNA) where: Base-Base interactions energy: -242.562 where: short stacking energy: -125.005 Base-Backbone interact. energy: 1.239 local terms energy: -132.275416 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -31.030 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: 96 Temperature: 1.150000 Total energy: -381.333144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.333144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.333144 (E_RNA) where: Base-Base interactions energy: -252.288 where: short stacking energy: -110.654 Base-Backbone interact. energy: -0.179 local terms energy: -128.866807 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -22.926 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: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -301.351021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.351021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.351021 (E_RNA) where: Base-Base interactions energy: -175.789 where: short stacking energy: -91.152 Base-Backbone interact. energy: -0.389 local terms energy: -125.673718 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -256.934035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.934035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.934035 (E_RNA) where: Base-Base interactions energy: -153.972 where: short stacking energy: -73.389 Base-Backbone interact. energy: -1.026 local terms energy: -101.936705 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -139.546867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.546867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.546867 (E_RNA) where: Base-Base interactions energy: -61.689 where: short stacking energy: -57.681 Base-Backbone interact. energy: -0.595 local terms energy: -77.263449 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -11.872 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -197.693148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.693148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.693148 (E_RNA) where: Base-Base interactions energy: -122.783 where: short stacking energy: -67.716 Base-Backbone interact. energy: -0.925 local terms energy: -73.984575 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: 1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -496.909666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.909666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.909666 (E_RNA) where: Base-Base interactions energy: -349.019 where: short stacking energy: -137.167 Base-Backbone interact. energy: 1.545 local terms energy: -149.435598 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -38.433 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: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -518.370442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.370442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.370442 (E_RNA) where: Base-Base interactions energy: -353.652 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.724 local terms energy: -164.646717 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -474.737277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.737277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.737277 (E_RNA) where: Base-Base interactions energy: -341.744 where: short stacking energy: -128.708 Base-Backbone interact. energy: -1.159 local terms energy: -131.834154 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -378.251316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.251316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.251316 (E_RNA) where: Base-Base interactions energy: -254.759 where: short stacking energy: -112.777 Base-Backbone interact. energy: -0.462 local terms energy: -123.099819 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -335.028131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.028131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.028131 (E_RNA) where: Base-Base interactions energy: -214.293 where: short stacking energy: -97.695 Base-Backbone interact. energy: -0.358 local terms energy: -120.908388 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -330.278117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.278117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.278117 (E_RNA) where: Base-Base interactions energy: -206.570 where: short stacking energy: -90.771 Base-Backbone interact. energy: -1.227 local terms energy: -122.480675 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -296.902186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.902186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.902186 (E_RNA) where: Base-Base interactions energy: -179.769 where: short stacking energy: -89.348 Base-Backbone interact. energy: 0.977 local terms energy: -118.110627 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -20.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -248.169163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.169163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.169163 (E_RNA) where: Base-Base interactions energy: -140.705 where: short stacking energy: -72.300 Base-Backbone interact. energy: -0.374 local terms energy: -107.090173 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -171.863042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.863042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.863042 (E_RNA) where: Base-Base interactions energy: -94.469 where: short stacking energy: -55.777 Base-Backbone interact. energy: -1.546 local terms energy: -75.847156 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: 0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -192.976341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.976341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.976341 (E_RNA) where: Base-Base interactions energy: -107.804 where: short stacking energy: -53.163 Base-Backbone interact. energy: -0.817 local terms energy: -84.355843 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -13.164 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -496.319801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.319801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.319801 (E_RNA) where: Base-Base interactions energy: -340.454 where: short stacking energy: -135.184 Base-Backbone interact. energy: -2.221 local terms energy: -153.644981 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -511.046093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.046093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.046093 (E_RNA) where: Base-Base interactions energy: -360.570 where: short stacking energy: -145.372 Base-Backbone interact. energy: -0.675 local terms energy: -149.800703 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -459.000458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.000458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.000458 (E_RNA) where: Base-Base interactions energy: -320.734 where: short stacking energy: -136.580 Base-Backbone interact. energy: -1.103 local terms energy: -137.163992 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -388.523797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.523797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.523797 (E_RNA) where: Base-Base interactions energy: -253.508 where: short stacking energy: -120.353 Base-Backbone interact. energy: -0.249 local terms energy: -134.766587 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -339.215470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.215470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.215470 (E_RNA) where: Base-Base interactions energy: -225.521 where: short stacking energy: -114.599 Base-Backbone interact. energy: -0.806 local terms energy: -113.727043 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -351.321491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.321491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.321491 (E_RNA) where: Base-Base interactions energy: -226.392 where: short stacking energy: -106.746 Base-Backbone interact. energy: -0.637 local terms energy: -124.292863 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -263.936182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.936182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.936182 (E_RNA) where: Base-Base interactions energy: -148.652 where: short stacking energy: -80.071 Base-Backbone interact. energy: -0.522 local terms energy: -114.762530 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -18.138 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: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -281.403022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.403022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.403022 (E_RNA) where: Base-Base interactions energy: -163.541 where: short stacking energy: -72.691 Base-Backbone interact. energy: 0.204 local terms energy: -118.065292 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -19.976 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -207.188435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.188435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.188435 (E_RNA) where: Base-Base interactions energy: -104.607 where: short stacking energy: -60.681 Base-Backbone interact. energy: -0.379 local terms energy: -102.202467 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -168.548216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.548216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.548216 (E_RNA) where: Base-Base interactions energy: -90.252 where: short stacking energy: -53.756 Base-Backbone interact. energy: 1.772 local terms energy: -80.068509 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -2.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -496.222112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.222112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.222112 (E_RNA) where: Base-Base interactions energy: -345.664 where: short stacking energy: -129.553 Base-Backbone interact. energy: -0.233 local terms energy: -150.324553 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -522.107491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.107491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.107491 (E_RNA) where: Base-Base interactions energy: -368.826 where: short stacking energy: -143.714 Base-Backbone interact. energy: -0.279 local terms energy: -153.953687 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -441.595483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.595483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.595483 (E_RNA) where: Base-Base interactions energy: -327.628 where: short stacking energy: -131.570 Base-Backbone interact. energy: -0.966 local terms energy: -113.001604 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -380.709126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.709126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.709126 (E_RNA) where: Base-Base interactions energy: -244.510 where: short stacking energy: -110.672 Base-Backbone interact. energy: -0.285 local terms energy: -135.914674 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -25.376 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: 99 Temperature: 1.100000 Total energy: -328.288655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.288655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.288655 (E_RNA) where: Base-Base interactions energy: -212.918 where: short stacking energy: -96.303 Base-Backbone interact. energy: 0.908 local terms energy: -116.278154 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -335.167080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.167080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.167080 (E_RNA) where: Base-Base interactions energy: -219.747 where: short stacking energy: -102.774 Base-Backbone interact. energy: -1.301 local terms energy: -114.120033 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -26.985 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: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -267.080050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.080050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.080050 (E_RNA) where: Base-Base interactions energy: -161.469 where: short stacking energy: -72.701 Base-Backbone interact. energy: -1.802 local terms energy: -103.809087 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -16.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -284.588454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.588454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.588454 (E_RNA) where: Base-Base interactions energy: -175.970 where: short stacking energy: -84.349 Base-Backbone interact. energy: 0.151 local terms energy: -108.769823 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -22.428 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: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -208.728798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.728798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.728798 (E_RNA) where: Base-Base interactions energy: -124.445 where: short stacking energy: -66.926 Base-Backbone interact. energy: 0.860 local terms energy: -85.143570 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -133.929120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.929120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.929120 (E_RNA) where: Base-Base interactions energy: -48.349 where: short stacking energy: -28.644 Base-Backbone interact. energy: -0.481 local terms energy: -85.099346 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: 16.452 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: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -519.062005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.062005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.062005 (E_RNA) where: Base-Base interactions energy: -372.426 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.199 local terms energy: -146.436500 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -480.830093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.830093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.830093 (E_RNA) where: Base-Base interactions energy: -338.793 where: short stacking energy: -138.309 Base-Backbone interact. energy: -0.961 local terms energy: -141.076352 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -448.653897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.653897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.653897 (E_RNA) where: Base-Base interactions energy: -309.294 where: short stacking energy: -132.060 Base-Backbone interact. energy: -3.509 local terms energy: -135.850532 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -383.674076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.674076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.674076 (E_RNA) where: Base-Base interactions energy: -245.671 where: short stacking energy: -116.559 Base-Backbone interact. energy: 0.096 local terms energy: -138.099771 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -31.575 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: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -367.983116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.983116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.983116 (E_RNA) where: Base-Base interactions energy: -244.490 where: short stacking energy: -120.173 Base-Backbone interact. energy: -0.358 local terms energy: -123.277911 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -282.842445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.842445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.842445 (E_RNA) where: Base-Base interactions energy: -169.070 where: short stacking energy: -76.283 Base-Backbone interact. energy: -1.045 local terms energy: -112.727934 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -14.428 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: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -294.765515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.765515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.765515 (E_RNA) where: Base-Base interactions energy: -180.047 where: short stacking energy: -90.705 Base-Backbone interact. energy: -1.264 local terms energy: -113.454023 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -15.680 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: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -250.589833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.589833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.589833 (E_RNA) where: Base-Base interactions energy: -162.050 where: short stacking energy: -71.866 Base-Backbone interact. energy: -0.718 local terms energy: -87.822100 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -214.177006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.177006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.177006 (E_RNA) where: Base-Base interactions energy: -123.761 where: short stacking energy: -54.728 Base-Backbone interact. energy: -0.343 local terms energy: -90.072741 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -138.707112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.707112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.707112 (E_RNA) where: Base-Base interactions energy: -43.328 where: short stacking energy: -37.685 Base-Backbone interact. energy: -0.662 local terms energy: -94.716717 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -518.965592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.965592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.965592 (E_RNA) where: Base-Base interactions energy: -363.457 where: short stacking energy: -151.605 Base-Backbone interact. energy: -1.644 local terms energy: -153.864343 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -463.841965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.841965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.841965 (E_RNA) where: Base-Base interactions energy: -323.999 where: short stacking energy: -123.444 Base-Backbone interact. energy: -0.506 local terms energy: -139.336908 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -28.519 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: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -483.137433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.137433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.137433 (E_RNA) where: Base-Base interactions energy: -348.137 where: short stacking energy: -133.653 Base-Backbone interact. energy: -0.936 local terms energy: -134.064526 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -34.498 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: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -398.447215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.447215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.447215 (E_RNA) where: Base-Base interactions energy: -265.695 where: short stacking energy: -122.106 Base-Backbone interact. energy: -0.133 local terms energy: -132.691474 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -360.667802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.667802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.667802 (E_RNA) where: Base-Base interactions energy: -239.614 where: short stacking energy: -115.462 Base-Backbone interact. energy: -0.344 local terms energy: -120.709541 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -298.515242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.515242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.515242 (E_RNA) where: Base-Base interactions energy: -191.355 where: short stacking energy: -73.344 Base-Backbone interact. energy: -1.212 local terms energy: -105.948592 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -22.637 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: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -296.958032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.958032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.958032 (E_RNA) where: Base-Base interactions energy: -175.440 where: short stacking energy: -104.777 Base-Backbone interact. energy: -0.332 local terms energy: -121.186568 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -284.904010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.904010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.904010 (E_RNA) where: Base-Base interactions energy: -175.349 where: short stacking energy: -83.558 Base-Backbone interact. energy: -0.210 local terms energy: -109.878630 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -204.369277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.369277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.369277 (E_RNA) where: Base-Base interactions energy: -111.057 where: short stacking energy: -54.952 Base-Backbone interact. energy: 0.602 local terms energy: -93.914608 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -121.498671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.498671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.498671 (E_RNA) where: Base-Base interactions energy: -39.201 where: short stacking energy: -39.201 Base-Backbone interact. energy: -0.005 local terms energy: -82.292441 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -511.698618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.698618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.698618 (E_RNA) where: Base-Base interactions energy: -359.113 where: short stacking energy: -139.154 Base-Backbone interact. energy: -0.369 local terms energy: -152.869729 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -458.313695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.313695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.313695 (E_RNA) where: Base-Base interactions energy: -323.049 where: short stacking energy: -128.533 Base-Backbone interact. energy: -0.538 local terms energy: -134.726715 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -477.755205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.755205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.755205 (E_RNA) where: Base-Base interactions energy: -339.990 where: short stacking energy: -128.949 Base-Backbone interact. energy: 1.229 local terms energy: -138.993473 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -367.072077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.072077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.072077 (E_RNA) where: Base-Base interactions energy: -242.626 where: short stacking energy: -122.003 Base-Backbone interact. energy: -1.409 local terms energy: -123.597480 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -347.284204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.284204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.284204 (E_RNA) where: Base-Base interactions energy: -225.168 where: short stacking energy: -106.719 Base-Backbone interact. energy: 0.430 local terms energy: -122.545549 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -313.897091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.897091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.897091 (E_RNA) where: Base-Base interactions energy: -205.412 where: short stacking energy: -88.038 Base-Backbone interact. energy: -0.850 local terms energy: -107.635803 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -18.017 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: 102 Temperature: 1.200000 Total energy: -293.601940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.601940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.601940 (E_RNA) where: Base-Base interactions energy: -184.018 where: short stacking energy: -93.432 Base-Backbone interact. energy: 0.004 local terms energy: -109.587473 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -279.604400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.604400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.604400 (E_RNA) where: Base-Base interactions energy: -177.698 where: short stacking energy: -89.863 Base-Backbone interact. energy: -0.504 local terms energy: -101.402585 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -210.536457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.536457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.536457 (E_RNA) where: Base-Base interactions energy: -114.260 where: short stacking energy: -51.508 Base-Backbone interact. energy: -1.393 local terms energy: -94.883521 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -129.049759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.049759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.049759 (E_RNA) where: Base-Base interactions energy: -64.239 where: short stacking energy: -51.461 Base-Backbone interact. energy: 0.010 local terms energy: -64.820523 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: 0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -518.755569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.755569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.755569 (E_RNA) where: Base-Base interactions energy: -353.531 where: short stacking energy: -140.142 Base-Backbone interact. energy: -0.638 local terms energy: -164.649547 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -474.312227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.312227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.312227 (E_RNA) where: Base-Base interactions energy: -327.057 where: short stacking energy: -132.026 Base-Backbone interact. energy: -1.129 local terms energy: -146.126669 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -465.135984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.135984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.135984 (E_RNA) where: Base-Base interactions energy: -328.728 where: short stacking energy: -136.821 Base-Backbone interact. energy: -0.214 local terms energy: -136.194632 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -340.210114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.210114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.210114 (E_RNA) where: Base-Base interactions energy: -224.607 where: short stacking energy: -109.364 Base-Backbone interact. energy: -0.526 local terms energy: -115.077641 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -391.518342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.518342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.518342 (E_RNA) where: Base-Base interactions energy: -268.880 where: short stacking energy: -123.130 Base-Backbone interact. energy: -0.078 local terms energy: -122.560549 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -305.120464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.120464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.120464 (E_RNA) where: Base-Base interactions energy: -183.592 where: short stacking energy: -89.397 Base-Backbone interact. energy: 0.789 local terms energy: -122.317542 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -19.101 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: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -304.475537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.475537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.475537 (E_RNA) where: Base-Base interactions energy: -179.664 where: short stacking energy: -84.887 Base-Backbone interact. energy: 0.350 local terms energy: -127.049166 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -279.768373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.768373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.768373 (E_RNA) where: Base-Base interactions energy: -193.479 where: short stacking energy: -94.111 Base-Backbone interact. energy: -0.812 local terms energy: -85.477299 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -148.092056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.092056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.092056 (E_RNA) where: Base-Base interactions energy: -73.918 where: short stacking energy: -34.914 Base-Backbone interact. energy: -0.226 local terms energy: -74.129834 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: 5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -134.783413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.783413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.783413 (E_RNA) where: Base-Base interactions energy: -52.371 where: short stacking energy: -37.506 Base-Backbone interact. energy: -0.854 local terms energy: -81.558756 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: 2.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -523.099099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.099099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.099099 (E_RNA) where: Base-Base interactions energy: -365.464 where: short stacking energy: -150.800 Base-Backbone interact. energy: -0.622 local terms energy: -157.012687 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -484.352444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.352444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.352444 (E_RNA) where: Base-Base interactions energy: -330.876 where: short stacking energy: -133.897 Base-Backbone interact. energy: -4.304 local terms energy: -149.172795 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -37.455 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: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -471.160211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.160211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.160211 (E_RNA) where: Base-Base interactions energy: -330.840 where: short stacking energy: -130.390 Base-Backbone interact. energy: -1.009 local terms energy: -139.310857 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -367.975379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.975379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.975379 (E_RNA) where: Base-Base interactions energy: -240.273 where: short stacking energy: -95.172 Base-Backbone interact. energy: -0.980 local terms energy: -126.722146 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -17.306 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: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -386.818130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.818130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.818130 (E_RNA) where: Base-Base interactions energy: -257.089 where: short stacking energy: -131.719 Base-Backbone interact. energy: -0.312 local terms energy: -129.417249 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -293.927602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.927602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.927602 (E_RNA) where: Base-Base interactions energy: -183.970 where: short stacking energy: -89.261 Base-Backbone interact. energy: 1.042 local terms energy: -110.999983 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -17.381 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: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -301.591366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.591366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.591366 (E_RNA) where: Base-Base interactions energy: -185.532 where: short stacking energy: -98.973 Base-Backbone interact. energy: -0.154 local terms energy: -116.516237 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -281.171014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.171014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.171014 (E_RNA) where: Base-Base interactions energy: -162.811 where: short stacking energy: -70.045 Base-Backbone interact. energy: -0.295 local terms energy: -118.064526 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -152.151737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.151737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.151737 (E_RNA) where: Base-Base interactions energy: -68.881 where: short stacking energy: -50.023 Base-Backbone interact. energy: 2.124 local terms energy: -85.395443 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: 1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -137.688127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.688127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.688127 (E_RNA) where: Base-Base interactions energy: -50.094 where: short stacking energy: -33.296 Base-Backbone interact. energy: 0.867 local terms energy: -90.409009 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -3.056 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: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -525.908029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.908029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.908029 (E_RNA) where: Base-Base interactions energy: -366.866 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.097 local terms energy: -158.945141 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -482.712432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.712432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.712432 (E_RNA) where: Base-Base interactions energy: -338.277 where: short stacking energy: -140.416 Base-Backbone interact. energy: -0.626 local terms energy: -143.809494 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -36.076 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: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -487.935261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.935261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.935261 (E_RNA) where: Base-Base interactions energy: -342.479 where: short stacking energy: -133.562 Base-Backbone interact. energy: 0.988 local terms energy: -146.443840 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -36.261 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: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -387.479023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.479023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.479023 (E_RNA) where: Base-Base interactions energy: -258.518 where: short stacking energy: -107.996 Base-Backbone interact. energy: -1.712 local terms energy: -127.249782 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -365.444961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.444961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.444961 (E_RNA) where: Base-Base interactions energy: -243.728 where: short stacking energy: -122.912 Base-Backbone interact. energy: -1.216 local terms energy: -120.500903 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -28.546 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: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -313.521416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.521416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.521416 (E_RNA) where: Base-Base interactions energy: -203.109 where: short stacking energy: -102.304 Base-Backbone interact. energy: -0.513 local terms energy: -109.899201 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -286.501705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.501705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.501705 (E_RNA) where: Base-Base interactions energy: -185.696 where: short stacking energy: -87.730 Base-Backbone interact. energy: -0.629 local terms energy: -100.176142 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -296.274663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.274663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.274663 (E_RNA) where: Base-Base interactions energy: -180.770 where: short stacking energy: -94.129 Base-Backbone interact. energy: 3.884 local terms energy: -119.388322 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -130.083824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.083824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.083824 (E_RNA) where: Base-Base interactions energy: -41.136 where: short stacking energy: -40.168 Base-Backbone interact. energy: -1.144 local terms energy: -87.884195 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -140.534149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.534149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.534149 (E_RNA) where: Base-Base interactions energy: -49.742 where: short stacking energy: -28.244 Base-Backbone interact. energy: -0.301 local terms energy: -90.847381 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -514.930478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.930478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.930478 (E_RNA) where: Base-Base interactions energy: -362.514 where: short stacking energy: -148.151 Base-Backbone interact. energy: -0.888 local terms energy: -151.528853 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -460.777157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.777157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.777157 (E_RNA) where: Base-Base interactions energy: -318.884 where: short stacking energy: -131.460 Base-Backbone interact. energy: -0.744 local terms energy: -141.148955 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -485.770535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.770535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.770535 (E_RNA) where: Base-Base interactions energy: -339.439 where: short stacking energy: -134.670 Base-Backbone interact. energy: 0.181 local terms energy: -146.511951 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -397.879906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.879906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.879906 (E_RNA) where: Base-Base interactions energy: -252.453 where: short stacking energy: -117.468 Base-Backbone interact. energy: 1.037 local terms energy: -146.463849 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -367.471958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.471958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.471958 (E_RNA) where: Base-Base interactions energy: -235.420 where: short stacking energy: -116.649 Base-Backbone interact. energy: -0.871 local terms energy: -131.180487 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -31.810 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: 106 Temperature: 1.150000 Total energy: -305.603815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.603815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.603815 (E_RNA) where: Base-Base interactions energy: -183.997 where: short stacking energy: -98.027 Base-Backbone interact. energy: -0.288 local terms energy: -121.318284 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -21.953 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: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -336.821242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.821242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.821242 (E_RNA) where: Base-Base interactions energy: -214.787 where: short stacking energy: -106.845 Base-Backbone interact. energy: 0.241 local terms energy: -122.275648 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -30.847 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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -275.583058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.583058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.583058 (E_RNA) where: Base-Base interactions energy: -184.916 where: short stacking energy: -75.189 Base-Backbone interact. energy: -0.697 local terms energy: -89.969183 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -9.695 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: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -143.423526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.423526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.423526 (E_RNA) where: Base-Base interactions energy: -42.729 where: short stacking energy: -42.729 Base-Backbone interact. energy: -0.088 local terms energy: -100.605918 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -10.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -125.399716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.399716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.399716 (E_RNA) where: Base-Base interactions energy: -34.058 where: short stacking energy: -34.058 Base-Backbone interact. energy: -0.399 local terms energy: -90.942792 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -1.393 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: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -521.033680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.033680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.033680 (E_RNA) where: Base-Base interactions energy: -359.220 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.847 local terms energy: -161.197964 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -493.276065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.276065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.276065 (E_RNA) where: Base-Base interactions energy: -344.351 where: short stacking energy: -139.363 Base-Backbone interact. energy: -0.383 local terms energy: -148.542347 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -474.249339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.249339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.249339 (E_RNA) where: Base-Base interactions energy: -330.413 where: short stacking energy: -140.824 Base-Backbone interact. energy: -0.534 local terms energy: -143.302112 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -409.510305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.510305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.510305 (E_RNA) where: Base-Base interactions energy: -267.578 where: short stacking energy: -125.750 Base-Backbone interact. energy: -0.796 local terms energy: -141.136124 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -33.654 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: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -343.610065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.610065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.610065 (E_RNA) where: Base-Base interactions energy: -226.856 where: short stacking energy: -106.396 Base-Backbone interact. energy: 0.716 local terms energy: -117.470160 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -304.365821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.365821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.365821 (E_RNA) where: Base-Base interactions energy: -181.972 where: short stacking energy: -93.073 Base-Backbone interact. energy: -0.920 local terms energy: -121.473765 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -22.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -320.610087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.610087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.610087 (E_RNA) where: Base-Base interactions energy: -198.404 where: short stacking energy: -94.044 Base-Backbone interact. energy: -0.230 local terms energy: -121.976168 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -258.513869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.513869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.513869 (E_RNA) where: Base-Base interactions energy: -163.563 where: short stacking energy: -82.076 Base-Backbone interact. energy: 0.735 local terms energy: -95.685347 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -14.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -197.413040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.413040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.413040 (E_RNA) where: Base-Base interactions energy: -120.353 where: short stacking energy: -66.889 Base-Backbone interact. energy: -0.539 local terms energy: -76.521710 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -5.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -159.031746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.031746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.031746 (E_RNA) where: Base-Base interactions energy: -67.745 where: short stacking energy: -67.745 Base-Backbone interact. energy: -0.117 local terms energy: -91.284311 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -511.118191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.118191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.118191 (E_RNA) where: Base-Base interactions energy: -341.257 where: short stacking energy: -141.404 Base-Backbone interact. energy: -0.920 local terms energy: -168.941619 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -483.735808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.735808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.735808 (E_RNA) where: Base-Base interactions energy: -335.623 where: short stacking energy: -123.559 Base-Backbone interact. energy: -2.504 local terms energy: -145.608926 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -17.384 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: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -455.781260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.781260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.781260 (E_RNA) where: Base-Base interactions energy: -314.374 where: short stacking energy: -121.583 Base-Backbone interact. energy: -0.424 local terms energy: -140.983777 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -404.656956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.656956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.656956 (E_RNA) where: Base-Base interactions energy: -260.342 where: short stacking energy: -117.602 Base-Backbone interact. energy: -0.362 local terms energy: -143.952321 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -32.541 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: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -371.118127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.118127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.118127 (E_RNA) where: Base-Base interactions energy: -248.295 where: short stacking energy: -122.140 Base-Backbone interact. energy: -0.689 local terms energy: -122.134861 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -31.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -306.690394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.690394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.690394 (E_RNA) where: Base-Base interactions energy: -181.540 where: short stacking energy: -99.825 Base-Backbone interact. energy: 3.428 local terms energy: -128.722562 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -338.641434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.641434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.641434 (E_RNA) where: Base-Base interactions energy: -214.070 where: short stacking energy: -102.592 Base-Backbone interact. energy: 0.300 local terms energy: -124.871400 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -248.092578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.092578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.092578 (E_RNA) where: Base-Base interactions energy: -142.208 where: short stacking energy: -67.346 Base-Backbone interact. energy: -1.480 local terms energy: -104.404964 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -15.776 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -197.138194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.138194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.138194 (E_RNA) where: Base-Base interactions energy: -91.370 where: short stacking energy: -48.495 Base-Backbone interact. energy: -0.877 local terms energy: -104.890390 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -135.703942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.703942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.703942 (E_RNA) where: Base-Base interactions energy: -61.685 where: short stacking energy: -49.371 Base-Backbone interact. energy: 1.525 local terms energy: -75.543614 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -9.937 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: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -520.007314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.007314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.007314 (E_RNA) where: Base-Base interactions energy: -369.689 where: short stacking energy: -152.204 Base-Backbone interact. energy: -0.618 local terms energy: -149.699554 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -477.226195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.226195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.226195 (E_RNA) where: Base-Base interactions energy: -349.937 where: short stacking energy: -138.998 Base-Backbone interact. energy: -0.759 local terms energy: -126.530685 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -33.828 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -448.447226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.447226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.447226 (E_RNA) where: Base-Base interactions energy: -315.395 where: short stacking energy: -130.647 Base-Backbone interact. energy: -0.488 local terms energy: -132.563902 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -386.962796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.962796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.962796 (E_RNA) where: Base-Base interactions energy: -258.392 where: short stacking energy: -122.726 Base-Backbone interact. energy: -0.012 local terms energy: -128.558503 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -368.582707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.582707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.582707 (E_RNA) where: Base-Base interactions energy: -235.828 where: short stacking energy: -114.902 Base-Backbone interact. energy: 0.637 local terms energy: -133.391246 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -29.410 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: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -315.715252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.715252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.715252 (E_RNA) where: Base-Base interactions energy: -191.366 where: short stacking energy: -100.392 Base-Backbone interact. energy: -0.125 local terms energy: -124.223632 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -317.577248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.577248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.577248 (E_RNA) where: Base-Base interactions energy: -203.679 where: short stacking energy: -91.486 Base-Backbone interact. energy: -0.048 local terms energy: -115.007033 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -17.653 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: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -264.961410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.961410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.961410 (E_RNA) where: Base-Base interactions energy: -169.413 where: short stacking energy: -67.505 Base-Backbone interact. energy: -0.612 local terms energy: -94.935951 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -183.598887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.598887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.598887 (E_RNA) where: Base-Base interactions energy: -88.873 where: short stacking energy: -45.322 Base-Backbone interact. energy: 0.174 local terms energy: -94.900102 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -129.738934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.738934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.738934 (E_RNA) where: Base-Base interactions energy: -45.363 where: short stacking energy: -44.159 Base-Backbone interact. energy: -0.307 local terms energy: -84.069195 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: 0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -528.578990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.578990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.578990 (E_RNA) where: Base-Base interactions energy: -372.784 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.826 local terms energy: -155.107859 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -489.349285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.349285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.349285 (E_RNA) where: Base-Base interactions energy: -350.157 where: short stacking energy: -134.308 Base-Backbone interact. energy: -0.654 local terms energy: -138.538142 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -450.773313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.773313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.773313 (E_RNA) where: Base-Base interactions energy: -323.346 where: short stacking energy: -132.398 Base-Backbone interact. energy: -0.022 local terms energy: -127.454446 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -397.264690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.264690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.264690 (E_RNA) where: Base-Base interactions energy: -256.553 where: short stacking energy: -130.418 Base-Backbone interact. energy: -0.107 local terms energy: -140.604917 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -33.966 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: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -360.040723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.040723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.040723 (E_RNA) where: Base-Base interactions energy: -233.484 where: short stacking energy: -113.684 Base-Backbone interact. energy: 0.250 local terms energy: -126.806551 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -28.732 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: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -310.153448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.153448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.153448 (E_RNA) where: Base-Base interactions energy: -192.968 where: short stacking energy: -92.391 Base-Backbone interact. energy: -0.016 local terms energy: -117.168967 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -315.348905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.348905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.348905 (E_RNA) where: Base-Base interactions energy: -197.870 where: short stacking energy: -95.212 Base-Backbone interact. energy: -0.015 local terms energy: -117.463477 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -331.765556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.765556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.765556 (E_RNA) where: Base-Base interactions energy: -212.131 where: short stacking energy: -90.534 Base-Backbone interact. energy: -0.399 local terms energy: -120.739002 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -197.007897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.007897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.007897 (E_RNA) where: Base-Base interactions energy: -94.614 where: short stacking energy: -57.960 Base-Backbone interact. energy: -0.291 local terms energy: -102.102366 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -151.622900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.622900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.622900 (E_RNA) where: Base-Base interactions energy: -61.801 where: short stacking energy: -49.269 Base-Backbone interact. energy: -1.123 local terms energy: -88.699251 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -2.834 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: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -531.311306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.311306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.311306 (E_RNA) where: Base-Base interactions energy: -367.717 where: short stacking energy: -159.808 Base-Backbone interact. energy: -1.395 local terms energy: -163.911165 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -494.763194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.763194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.763194 (E_RNA) where: Base-Base interactions energy: -343.648 where: short stacking energy: -141.926 Base-Backbone interact. energy: -1.707 local terms energy: -149.407963 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -465.939870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.939870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.939870 (E_RNA) where: Base-Base interactions energy: -333.969 where: short stacking energy: -133.867 Base-Backbone interact. energy: -0.494 local terms energy: -131.754069 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -382.263818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.263818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.263818 (E_RNA) where: Base-Base interactions energy: -248.520 where: short stacking energy: -121.581 Base-Backbone interact. energy: -0.016 local terms energy: -133.727778 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -370.292330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.292330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.292330 (E_RNA) where: Base-Base interactions energy: -243.809 where: short stacking energy: -111.136 Base-Backbone interact. energy: -0.555 local terms energy: -126.778887 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -279.486950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.486950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.486950 (E_RNA) where: Base-Base interactions energy: -162.592 where: short stacking energy: -82.441 Base-Backbone interact. energy: -1.161 local terms energy: -115.733661 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -332.100948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.100948 (E_RNA) where: Base-Base interactions energy: -219.918 where: short stacking energy: -111.257 Base-Backbone interact. energy: 1.877 local terms energy: -114.060084 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -335.386454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.386454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.386454 (E_RNA) where: Base-Base interactions energy: -218.847 where: short stacking energy: -84.501 Base-Backbone interact. energy: -0.501 local terms energy: -116.039031 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -193.680195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.680195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.680195 (E_RNA) where: Base-Base interactions energy: -91.731 where: short stacking energy: -55.854 Base-Backbone interact. energy: -0.396 local terms energy: -101.553665 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -142.646940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.646940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.646940 (E_RNA) where: Base-Base interactions energy: -52.415 where: short stacking energy: -36.384 Base-Backbone interact. energy: -0.576 local terms energy: -89.656364 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: 0.210 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: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -509.989899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.989899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.989899 (E_RNA) where: Base-Base interactions energy: -347.748 where: short stacking energy: -145.345 Base-Backbone interact. energy: -0.221 local terms energy: -162.136861 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -476.773573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.773573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.773573 (E_RNA) where: Base-Base interactions energy: -339.457 where: short stacking energy: -130.333 Base-Backbone interact. energy: -0.801 local terms energy: -136.750842 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -471.492340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.492340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.492340 (E_RNA) where: Base-Base interactions energy: -324.157 where: short stacking energy: -129.217 Base-Backbone interact. energy: -0.617 local terms energy: -148.104356 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -371.263689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.263689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.263689 (E_RNA) where: Base-Base interactions energy: -240.676 where: short stacking energy: -115.602 Base-Backbone interact. energy: -0.462 local terms energy: -130.125511 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -382.919749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.919749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.919749 (E_RNA) where: Base-Base interactions energy: -251.832 where: short stacking energy: -121.582 Base-Backbone interact. energy: -0.430 local terms energy: -130.657614 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -281.350541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.350541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.350541 (E_RNA) where: Base-Base interactions energy: -173.393 where: short stacking energy: -87.090 Base-Backbone interact. energy: -0.180 local terms energy: -107.777394 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -371.010768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.010768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.010768 (E_RNA) where: Base-Base interactions energy: -263.565 where: short stacking energy: -108.950 Base-Backbone interact. energy: 0.416 local terms energy: -107.861638 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -19.094 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: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -305.549721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.549721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.549721 (E_RNA) where: Base-Base interactions energy: -189.628 where: short stacking energy: -89.982 Base-Backbone interact. energy: -0.513 local terms energy: -115.408614 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -21.120 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: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -195.245288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.245288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.245288 (E_RNA) where: Base-Base interactions energy: -104.508 where: short stacking energy: -54.835 Base-Backbone interact. energy: -0.644 local terms energy: -90.092334 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -173.892048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.892048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.892048 (E_RNA) where: Base-Base interactions energy: -98.687 where: short stacking energy: -59.737 Base-Backbone interact. energy: 1.308 local terms energy: -76.512810 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -7.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -518.124744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.124744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.124744 (E_RNA) where: Base-Base interactions energy: -359.074 where: short stacking energy: -151.034 Base-Backbone interact. energy: -0.234 local terms energy: -158.817233 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -487.084858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.084858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.084858 (E_RNA) where: Base-Base interactions energy: -342.119 where: short stacking energy: -137.026 Base-Backbone interact. energy: 1.367 local terms energy: -146.332815 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -19.789 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: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -474.445277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.445277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.445277 (E_RNA) where: Base-Base interactions energy: -330.174 where: short stacking energy: -129.649 Base-Backbone interact. energy: -1.602 local terms energy: -142.668637 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -33.381 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: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -384.501206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.501206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.501206 (E_RNA) where: Base-Base interactions energy: -255.728 where: short stacking energy: -118.120 Base-Backbone interact. energy: -0.220 local terms energy: -128.552731 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -368.867692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.867692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.867692 (E_RNA) where: Base-Base interactions energy: -237.842 where: short stacking energy: -103.616 Base-Backbone interact. energy: -0.333 local terms energy: -130.692304 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -337.902485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.902485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.902485 (E_RNA) where: Base-Base interactions energy: -216.704 where: short stacking energy: -93.043 Base-Backbone interact. energy: -0.573 local terms energy: -120.625284 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -274.819858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.819858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.819858 (E_RNA) where: Base-Base interactions energy: -157.850 where: short stacking energy: -61.274 Base-Backbone interact. energy: 0.287 local terms energy: -117.255930 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -12.712 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: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -287.586680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.586680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.586680 (E_RNA) where: Base-Base interactions energy: -180.985 where: short stacking energy: -92.280 Base-Backbone interact. energy: -1.219 local terms energy: -105.889710 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -170.272322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.272322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.272322 (E_RNA) where: Base-Base interactions energy: -93.814 where: short stacking energy: -40.722 Base-Backbone interact. energy: -0.883 local terms energy: -75.576071 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: 4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -138.747877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.747877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.747877 (E_RNA) where: Base-Base interactions energy: -52.352 where: short stacking energy: -48.316 Base-Backbone interact. energy: -2.048 local terms energy: -84.348326 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -3.922 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: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -526.707454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.707454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.707454 (E_RNA) where: Base-Base interactions energy: -360.841 where: short stacking energy: -149.450 Base-Backbone interact. energy: -0.358 local terms energy: -165.508630 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -484.016396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.016396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.016396 (E_RNA) where: Base-Base interactions energy: -333.775 where: short stacking energy: -139.257 Base-Backbone interact. energy: -0.118 local terms energy: -150.123711 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -472.940086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.940086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.940086 (E_RNA) where: Base-Base interactions energy: -336.546 where: short stacking energy: -132.306 Base-Backbone interact. energy: 3.281 local terms energy: -139.674834 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -387.715167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.715167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.715167 (E_RNA) where: Base-Base interactions energy: -262.352 where: short stacking energy: -130.890 Base-Backbone interact. energy: -0.419 local terms energy: -124.944733 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -372.090827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.090827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.090827 (E_RNA) where: Base-Base interactions energy: -249.379 where: short stacking energy: -109.368 Base-Backbone interact. energy: -0.933 local terms energy: -121.779007 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -359.493134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.493134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.493134 (E_RNA) where: Base-Base interactions energy: -232.766 where: short stacking energy: -105.148 Base-Backbone interact. energy: -0.830 local terms energy: -125.897342 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -30.277 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: 114 Temperature: 1.200000 Total energy: -290.370546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.370546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.370546 (E_RNA) where: Base-Base interactions energy: -169.075 where: short stacking energy: -89.284 Base-Backbone interact. energy: -0.101 local terms energy: -121.194474 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -22.854 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: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -229.027344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.027344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.027344 (E_RNA) where: Base-Base interactions energy: -132.766 where: short stacking energy: -73.924 Base-Backbone interact. energy: -0.694 local terms energy: -95.567884 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -11.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -194.085449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.085449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.085449 (E_RNA) where: Base-Base interactions energy: -109.106 where: short stacking energy: -53.615 Base-Backbone interact. energy: -1.103 local terms energy: -83.876911 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -125.350897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.350897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.350897 (E_RNA) where: Base-Base interactions energy: -31.599 where: short stacking energy: -31.599 Base-Backbone interact. energy: -0.457 local terms energy: -93.294402 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: 3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -525.154221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.154221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.154221 (E_RNA) where: Base-Base interactions energy: -366.865 where: short stacking energy: -146.994 Base-Backbone interact. energy: -0.887 local terms energy: -157.402438 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -494.136319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.136319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.136319 (E_RNA) where: Base-Base interactions energy: -346.123 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.950 local terms energy: -147.063379 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -479.146140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.146140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.146140 (E_RNA) where: Base-Base interactions energy: -334.376 where: short stacking energy: -136.335 Base-Backbone interact. energy: 0.081 local terms energy: -144.851276 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -396.664563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.664563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.664563 (E_RNA) where: Base-Base interactions energy: -255.746 where: short stacking energy: -122.348 Base-Backbone interact. energy: -0.314 local terms energy: -142.888681 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -342.946592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.946592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.946592 (E_RNA) where: Base-Base interactions energy: -216.632 where: short stacking energy: -96.202 Base-Backbone interact. energy: -0.992 local terms energy: -126.672443 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -369.241988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.241988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.241988 (E_RNA) where: Base-Base interactions energy: -245.350 where: short stacking energy: -125.897 Base-Backbone interact. energy: -0.287 local terms energy: -123.911555 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -291.874747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.874747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.874747 (E_RNA) where: Base-Base interactions energy: -178.072 where: short stacking energy: -100.257 Base-Backbone interact. energy: -0.099 local terms energy: -114.240909 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -30.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -220.150212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.150212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.150212 (E_RNA) where: Base-Base interactions energy: -116.847 where: short stacking energy: -64.411 Base-Backbone interact. energy: -1.418 local terms energy: -101.884832 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -23.221 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: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -241.031356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.031356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.031356 (E_RNA) where: Base-Base interactions energy: -140.901 where: short stacking energy: -75.922 Base-Backbone interact. energy: 0.275 local terms energy: -101.423889 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -132.584290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.584290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.584290 (E_RNA) where: Base-Base interactions energy: -49.203 where: short stacking energy: -49.203 Base-Backbone interact. energy: -0.109 local terms energy: -83.272530 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -505.938890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.938890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.938890 (E_RNA) where: Base-Base interactions energy: -356.023 where: short stacking energy: -140.724 Base-Backbone interact. energy: -0.110 local terms energy: -149.806044 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -35.378 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: 116 Temperature: 0.950000 Total energy: -515.036717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.036717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.036717 (E_RNA) where: Base-Base interactions energy: -356.276 where: short stacking energy: -147.231 Base-Backbone interact. energy: -0.535 local terms energy: -158.226482 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -458.027026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.027026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.027026 (E_RNA) where: Base-Base interactions energy: -317.134 where: short stacking energy: -132.310 Base-Backbone interact. energy: -0.124 local terms energy: -142.249870 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -391.146811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.146811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.146811 (E_RNA) where: Base-Base interactions energy: -256.593 where: short stacking energy: -111.239 Base-Backbone interact. energy: -0.581 local terms energy: -134.614719 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -358.370176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.370176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.370176 (E_RNA) where: Base-Base interactions energy: -239.873 where: short stacking energy: -102.358 Base-Backbone interact. energy: -0.308 local terms energy: -118.189112 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -22.179 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -328.662881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.662881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.662881 (E_RNA) where: Base-Base interactions energy: -211.546 where: short stacking energy: -99.617 Base-Backbone interact. energy: -0.212 local terms energy: -116.905552 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -290.021161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.021161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.021161 (E_RNA) where: Base-Base interactions energy: -184.540 where: short stacking energy: -82.643 Base-Backbone interact. energy: -0.625 local terms energy: -104.856227 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -14.399 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: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -227.832680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.832680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.832680 (E_RNA) where: Base-Base interactions energy: -138.477 where: short stacking energy: -72.274 Base-Backbone interact. energy: -1.215 local terms energy: -88.140244 where: bonds (distance) C4'-P energy: -7.919 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -221.418260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.418260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.418260 (E_RNA) where: Base-Base interactions energy: -134.537 where: short stacking energy: -75.183 Base-Backbone interact. energy: -0.585 local terms energy: -86.296174 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -132.477049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.477049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.477049 (E_RNA) where: Base-Base interactions energy: -51.745 where: short stacking energy: -42.304 Base-Backbone interact. energy: 1.264 local terms energy: -81.996222 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -506.150200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.150200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.150200 (E_RNA) where: Base-Base interactions energy: -353.742 where: short stacking energy: -140.313 Base-Backbone interact. energy: -1.954 local terms energy: -150.453983 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -35.646 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: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -510.417755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.417755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.417755 (E_RNA) where: Base-Base interactions energy: -363.500 where: short stacking energy: -142.974 Base-Backbone interact. energy: 0.733 local terms energy: -147.651547 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -466.921723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.921723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.921723 (E_RNA) where: Base-Base interactions energy: -329.347 where: short stacking energy: -139.027 Base-Backbone interact. energy: -0.386 local terms energy: -137.188275 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -367.251950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.251950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.251950 (E_RNA) where: Base-Base interactions energy: -238.131 where: short stacking energy: -101.734 Base-Backbone interact. energy: -0.121 local terms energy: -129.646354 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -372.886381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.886381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.886381 (E_RNA) where: Base-Base interactions energy: -241.297 where: short stacking energy: -113.757 Base-Backbone interact. energy: 6.614 local terms energy: -138.511373 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -314.943419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.943419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.943419 (E_RNA) where: Base-Base interactions energy: -197.575 where: short stacking energy: -96.463 Base-Backbone interact. energy: -0.338 local terms energy: -117.030119 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -274.051172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.051172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.051172 (E_RNA) where: Base-Base interactions energy: -174.811 where: short stacking energy: -90.135 Base-Backbone interact. energy: -0.392 local terms energy: -98.848229 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -268.311492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.311492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.311492 (E_RNA) where: Base-Base interactions energy: -159.354 where: short stacking energy: -68.569 Base-Backbone interact. energy: 0.078 local terms energy: -109.035871 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -10.599 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -209.094740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.094740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.094740 (E_RNA) where: Base-Base interactions energy: -123.315 where: short stacking energy: -70.057 Base-Backbone interact. energy: -1.240 local terms energy: -84.540135 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -9.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -124.374855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.374855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.374855 (E_RNA) where: Base-Base interactions energy: -58.338 where: short stacking energy: -39.387 Base-Backbone interact. energy: -0.561 local terms energy: -65.475758 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: 9.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -520.646009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.646009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.646009 (E_RNA) where: Base-Base interactions energy: -371.452 where: short stacking energy: -142.561 Base-Backbone interact. energy: -0.503 local terms energy: -148.691452 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -491.091410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.091410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.091410 (E_RNA) where: Base-Base interactions energy: -342.008 where: short stacking energy: -136.317 Base-Backbone interact. energy: -1.241 local terms energy: -147.843270 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -463.287129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.287129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.287129 (E_RNA) where: Base-Base interactions energy: -323.906 where: short stacking energy: -127.503 Base-Backbone interact. energy: 1.760 local terms energy: -141.816387 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -392.153519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.153519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.153519 (E_RNA) where: Base-Base interactions energy: -250.408 where: short stacking energy: -120.237 Base-Backbone interact. energy: -0.074 local terms energy: -141.671015 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -39.089 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: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -386.937103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.937103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.937103 (E_RNA) where: Base-Base interactions energy: -256.461 where: short stacking energy: -104.941 Base-Backbone interact. energy: -0.472 local terms energy: -131.808432 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -344.809471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.809471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.809471 (E_RNA) where: Base-Base interactions energy: -218.930 where: short stacking energy: -107.789 Base-Backbone interact. energy: -0.023 local terms energy: -125.856456 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -25.437 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: 118 Temperature: 1.200000 Total energy: -279.126075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.126075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.126075 (E_RNA) where: Base-Base interactions energy: -168.052 where: short stacking energy: -83.593 Base-Backbone interact. energy: -0.148 local terms energy: -110.926169 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -274.873257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.873257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.873257 (E_RNA) where: Base-Base interactions energy: -180.094 where: short stacking energy: -70.384 Base-Backbone interact. energy: 0.510 local terms energy: -95.660581 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -11.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -217.183739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.183739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.183739 (E_RNA) where: Base-Base interactions energy: -124.275 where: short stacking energy: -63.039 Base-Backbone interact. energy: 1.362 local terms energy: -94.460386 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -130.495226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.495226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.495226 (E_RNA) where: Base-Base interactions energy: -43.686 where: short stacking energy: -45.098 Base-Backbone interact. energy: 0.006 local terms energy: -87.275628 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: 7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -533.315923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.315923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.315923 (E_RNA) where: Base-Base interactions energy: -376.886 where: short stacking energy: -151.874 Base-Backbone interact. energy: -0.644 local terms energy: -155.785547 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -495.376243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.376243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.376243 (E_RNA) where: Base-Base interactions energy: -352.744 where: short stacking energy: -139.044 Base-Backbone interact. energy: -1.319 local terms energy: -141.312876 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -465.703937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.703937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.703937 (E_RNA) where: Base-Base interactions energy: -321.694 where: short stacking energy: -129.343 Base-Backbone interact. energy: -2.037 local terms energy: -141.972270 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -402.446452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.446452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.446452 (E_RNA) where: Base-Base interactions energy: -270.788 where: short stacking energy: -112.555 Base-Backbone interact. energy: -0.551 local terms energy: -131.107377 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -386.382869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.382869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.382869 (E_RNA) where: Base-Base interactions energy: -259.704 where: short stacking energy: -123.745 Base-Backbone interact. energy: 0.701 local terms energy: -127.380081 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -34.970 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: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -330.340875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.340875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.340875 (E_RNA) where: Base-Base interactions energy: -217.124 where: short stacking energy: -87.208 Base-Backbone interact. energy: 0.961 local terms energy: -114.177085 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -15.195 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: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -242.458864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.458864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.458864 (E_RNA) where: Base-Base interactions energy: -147.906 where: short stacking energy: -76.402 Base-Backbone interact. energy: -1.050 local terms energy: -93.502056 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -283.216832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.216832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.216832 (E_RNA) where: Base-Base interactions energy: -179.865 where: short stacking energy: -89.170 Base-Backbone interact. energy: -0.364 local terms energy: -102.987140 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -229.050325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.050325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.050325 (E_RNA) where: Base-Base interactions energy: -128.107 where: short stacking energy: -56.179 Base-Backbone interact. energy: -0.394 local terms energy: -100.548998 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -11.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -137.239897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.239897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.239897 (E_RNA) where: Base-Base interactions energy: -59.642 where: short stacking energy: -46.563 Base-Backbone interact. energy: -1.396 local terms energy: -81.327151 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: 1.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -529.329410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.329410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.329410 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -153.531 Base-Backbone interact. energy: -0.408 local terms energy: -156.957647 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -43.090 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: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -499.083786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.083786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.083786 (E_RNA) where: Base-Base interactions energy: -346.641 where: short stacking energy: -136.033 Base-Backbone interact. energy: 4.651 local terms energy: -157.093532 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -477.472237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.472237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.472237 (E_RNA) where: Base-Base interactions energy: -332.905 where: short stacking energy: -131.903 Base-Backbone interact. energy: -1.386 local terms energy: -143.180744 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -385.490288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.490288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.490288 (E_RNA) where: Base-Base interactions energy: -262.477 where: short stacking energy: -110.293 Base-Backbone interact. energy: -0.653 local terms energy: -122.647774 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -25.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -385.474549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.474549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.474549 (E_RNA) where: Base-Base interactions energy: -245.466 where: short stacking energy: -111.489 Base-Backbone interact. energy: 1.536 local terms energy: -141.544897 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -341.531717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.531717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.531717 (E_RNA) where: Base-Base interactions energy: -205.393 where: short stacking energy: -93.850 Base-Backbone interact. energy: -0.377 local terms energy: -135.762059 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -282.048223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.048223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.048223 (E_RNA) where: Base-Base interactions energy: -163.268 where: short stacking energy: -77.095 Base-Backbone interact. energy: 0.001 local terms energy: -118.781205 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -14.892 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: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -263.898188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.898188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.898188 (E_RNA) where: Base-Base interactions energy: -163.092 where: short stacking energy: -77.388 Base-Backbone interact. energy: -1.020 local terms energy: -99.786112 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -231.464520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.464520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.464520 (E_RNA) where: Base-Base interactions energy: -127.807 where: short stacking energy: -69.808 Base-Backbone interact. energy: 0.189 local terms energy: -106.488370 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -16.440 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: 2.641 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -170.343038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.343038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.343038 (E_RNA) where: Base-Base interactions energy: -80.740 where: short stacking energy: -39.880 Base-Backbone interact. energy: 1.582 local terms energy: -91.185148 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -14.260 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: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -527.976550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.976550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.976550 (E_RNA) where: Base-Base interactions energy: -364.152 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.053 local terms energy: -163.809236 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -501.330153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.330153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.330153 (E_RNA) where: Base-Base interactions energy: -362.375 where: short stacking energy: -142.227 Base-Backbone interact. energy: -0.023 local terms energy: -139.500764 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -465.344058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.344058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.344058 (E_RNA) where: Base-Base interactions energy: -326.578 where: short stacking energy: -134.451 Base-Backbone interact. energy: -1.537 local terms energy: -137.228904 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -369.496979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.496979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.496979 (E_RNA) where: Base-Base interactions energy: -246.623 where: short stacking energy: -101.073 Base-Backbone interact. energy: -0.154 local terms energy: -122.720323 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -16.172 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: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -365.314662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.314662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.314662 (E_RNA) where: Base-Base interactions energy: -241.351 where: short stacking energy: -109.325 Base-Backbone interact. energy: -0.202 local terms energy: -125.309746 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -345.737323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.737323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.737323 (E_RNA) where: Base-Base interactions energy: -213.889 where: short stacking energy: -102.740 Base-Backbone interact. energy: -0.960 local terms energy: -130.888386 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -22.784 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: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -300.515513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.515513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.515513 (E_RNA) where: Base-Base interactions energy: -184.435 where: short stacking energy: -83.892 Base-Backbone interact. energy: -1.042 local terms energy: -115.038565 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -19.870 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: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -255.240825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.240825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.240825 (E_RNA) where: Base-Base interactions energy: -152.098 where: short stacking energy: -62.745 Base-Backbone interact. energy: 0.066 local terms energy: -103.208306 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -210.786810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.786810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.786810 (E_RNA) where: Base-Base interactions energy: -121.538 where: short stacking energy: -62.996 Base-Backbone interact. energy: 0.008 local terms energy: -89.257512 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -192.772299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.772299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.772299 (E_RNA) where: Base-Base interactions energy: -100.043 where: short stacking energy: -61.800 Base-Backbone interact. energy: -1.060 local terms energy: -91.669490 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -15.356 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -524.842556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.842556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.842556 (E_RNA) where: Base-Base interactions energy: -362.356 where: short stacking energy: -157.877 Base-Backbone interact. energy: -1.326 local terms energy: -161.160199 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -499.423286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.423286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.423286 (E_RNA) where: Base-Base interactions energy: -351.501 where: short stacking energy: -138.031 Base-Backbone interact. energy: 0.329 local terms energy: -148.251102 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -464.623496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.623496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.623496 (E_RNA) where: Base-Base interactions energy: -326.558 where: short stacking energy: -131.164 Base-Backbone interact. energy: -1.002 local terms energy: -137.260481 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -375.562766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.562766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.562766 (E_RNA) where: Base-Base interactions energy: -238.144 where: short stacking energy: -113.428 Base-Backbone interact. energy: -0.827 local terms energy: -136.698200 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -379.765131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.765131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.765131 (E_RNA) where: Base-Base interactions energy: -251.829 where: short stacking energy: -114.391 Base-Backbone interact. energy: 1.932 local terms energy: -129.867880 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -22.235 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: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -323.329628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.329628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.329628 (E_RNA) where: Base-Base interactions energy: -202.846 where: short stacking energy: -93.069 Base-Backbone interact. energy: -0.344 local terms energy: -120.139109 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -291.526154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.526154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.526154 (E_RNA) where: Base-Base interactions energy: -172.727 where: short stacking energy: -87.212 Base-Backbone interact. energy: -0.892 local terms energy: -117.907566 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -25.429 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: 122 Temperature: 1.250000 Total energy: -247.718885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.718885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.718885 (E_RNA) where: Base-Base interactions energy: -146.039 where: short stacking energy: -80.710 Base-Backbone interact. energy: 0.639 local terms energy: -102.318757 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -12.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -212.400731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.400731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.400731 (E_RNA) where: Base-Base interactions energy: -114.946 where: short stacking energy: -58.560 Base-Backbone interact. energy: -0.891 local terms energy: -96.563482 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -227.560815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.560815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.560815 (E_RNA) where: Base-Base interactions energy: -127.538 where: short stacking energy: -58.262 Base-Backbone interact. energy: -1.273 local terms energy: -98.750488 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -524.920086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.920086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.920086 (E_RNA) where: Base-Base interactions energy: -364.400 where: short stacking energy: -165.337 Base-Backbone interact. energy: 1.427 local terms energy: -161.947034 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -488.740130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.740130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.740130 (E_RNA) where: Base-Base interactions energy: -341.566 where: short stacking energy: -141.697 Base-Backbone interact. energy: -1.642 local terms energy: -145.531465 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -457.462149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.462149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.462149 (E_RNA) where: Base-Base interactions energy: -317.028 where: short stacking energy: -137.392 Base-Backbone interact. energy: -1.058 local terms energy: -139.451828 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -388.053289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.053289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.053289 (E_RNA) where: Base-Base interactions energy: -260.226 where: short stacking energy: -117.954 Base-Backbone interact. energy: -0.917 local terms energy: -126.910946 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -362.825404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.825404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.825404 (E_RNA) where: Base-Base interactions energy: -236.003 where: short stacking energy: -112.617 Base-Backbone interact. energy: -0.215 local terms energy: -126.607630 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -316.586644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.586644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.586644 (E_RNA) where: Base-Base interactions energy: -201.970 where: short stacking energy: -83.532 Base-Backbone interact. energy: -0.206 local terms energy: -114.410364 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -9.249 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: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -291.693844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.693844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.693844 (E_RNA) where: Base-Base interactions energy: -174.233 where: short stacking energy: -85.920 Base-Backbone interact. energy: -0.396 local terms energy: -117.064379 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -20.203 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: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -243.409720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.409720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.409720 (E_RNA) where: Base-Base interactions energy: -149.361 where: short stacking energy: -66.504 Base-Backbone interact. energy: -1.040 local terms energy: -93.564849 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -221.000059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.000059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.000059 (E_RNA) where: Base-Base interactions energy: -131.093 where: short stacking energy: -69.335 Base-Backbone interact. energy: 0.009 local terms energy: -89.916206 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -8.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -212.455598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.455598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.455598 (E_RNA) where: Base-Base interactions energy: -128.049 where: short stacking energy: -60.701 Base-Backbone interact. energy: 3.427 local terms energy: -87.833715 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -6.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -525.110416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.110416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.110416 (E_RNA) where: Base-Base interactions energy: -356.044 where: short stacking energy: -158.034 Base-Backbone interact. energy: -1.789 local terms energy: -167.277681 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -497.137485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.137485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.137485 (E_RNA) where: Base-Base interactions energy: -342.428 where: short stacking energy: -137.188 Base-Backbone interact. energy: -1.822 local terms energy: -152.887180 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -36.294 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: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -464.055083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.055083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.055083 (E_RNA) where: Base-Base interactions energy: -319.023 where: short stacking energy: -137.650 Base-Backbone interact. energy: -1.947 local terms energy: -144.141293 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -394.276033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.276033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.276033 (E_RNA) where: Base-Base interactions energy: -265.966 where: short stacking energy: -119.610 Base-Backbone interact. energy: -0.873 local terms energy: -127.866215 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -364.082850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.082850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.082850 (E_RNA) where: Base-Base interactions energy: -227.711 where: short stacking energy: -114.239 Base-Backbone interact. energy: 0.221 local terms energy: -136.593325 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -357.488138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.488138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.488138 (E_RNA) where: Base-Base interactions energy: -243.003 where: short stacking energy: -110.617 Base-Backbone interact. energy: -0.229 local terms energy: -114.256689 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -26.265 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: 124 Temperature: 1.200000 Total energy: -258.101447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.101447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.101447 (E_RNA) where: Base-Base interactions energy: -155.501 where: short stacking energy: -75.711 Base-Backbone interact. energy: -1.801 local terms energy: -100.799636 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -18.652 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: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -271.333635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.333635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.333635 (E_RNA) where: Base-Base interactions energy: -151.600 where: short stacking energy: -80.516 Base-Backbone interact. energy: -0.814 local terms energy: -119.843325 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -255.083430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.083430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.083430 (E_RNA) where: Base-Base interactions energy: -148.467 where: short stacking energy: -76.867 Base-Backbone interact. energy: -0.705 local terms energy: -105.911300 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -210.063032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.063032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.063032 (E_RNA) where: Base-Base interactions energy: -127.139 where: short stacking energy: -65.076 Base-Backbone interact. energy: -1.538 local terms energy: -81.386228 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -3.075 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: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -525.785115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.785115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.785115 (E_RNA) where: Base-Base interactions energy: -357.750 where: short stacking energy: -152.310 Base-Backbone interact. energy: -1.584 local terms energy: -166.581827 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -484.877750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.877750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.877750 (E_RNA) where: Base-Base interactions energy: -342.367 where: short stacking energy: -134.073 Base-Backbone interact. energy: 0.739 local terms energy: -143.249872 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -454.785233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.785233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.785233 (E_RNA) where: Base-Base interactions energy: -323.639 where: short stacking energy: -124.955 Base-Backbone interact. energy: -0.797 local terms energy: -131.089853 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -370.310835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.310835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.310835 (E_RNA) where: Base-Base interactions energy: -242.432 where: short stacking energy: -123.662 Base-Backbone interact. energy: 0.348 local terms energy: -128.226654 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -19.205 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: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -378.706198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.706198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.706198 (E_RNA) where: Base-Base interactions energy: -231.628 where: short stacking energy: -97.845 Base-Backbone interact. energy: -0.513 local terms energy: -146.564964 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -343.309547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.309547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.309547 (E_RNA) where: Base-Base interactions energy: -224.734 where: short stacking energy: -106.595 Base-Backbone interact. energy: -0.212 local terms energy: -120.286368 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -246.260869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.260869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.260869 (E_RNA) where: Base-Base interactions energy: -151.468 where: short stacking energy: -64.126 Base-Backbone interact. energy: -0.702 local terms energy: -94.211890 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -213.758250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.758250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.758250 (E_RNA) where: Base-Base interactions energy: -117.416 where: short stacking energy: -63.495 Base-Backbone interact. energy: -0.268 local terms energy: -96.074610 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -2.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -240.905787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.905787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.905787 (E_RNA) where: Base-Base interactions energy: -143.365 where: short stacking energy: -70.673 Base-Backbone interact. energy: -0.746 local terms energy: -97.746888 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -225.934929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.934929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.934929 (E_RNA) where: Base-Base interactions energy: -133.909 where: short stacking energy: -73.200 Base-Backbone interact. energy: -0.172 local terms energy: -91.854048 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -528.364928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.364928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.364928 (E_RNA) where: Base-Base interactions energy: -359.490 where: short stacking energy: -144.441 Base-Backbone interact. energy: -1.222 local terms energy: -167.652766 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -473.294087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.294087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.294087 (E_RNA) where: Base-Base interactions energy: -326.849 where: short stacking energy: -128.076 Base-Backbone interact. energy: 0.514 local terms energy: -146.958338 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -33.369 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: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -465.600934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.600934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.600934 (E_RNA) where: Base-Base interactions energy: -328.614 where: short stacking energy: -131.572 Base-Backbone interact. energy: -1.861 local terms energy: -135.883854 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -378.083833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.083833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.083833 (E_RNA) where: Base-Base interactions energy: -243.036 where: short stacking energy: -119.627 Base-Backbone interact. energy: 0.923 local terms energy: -135.969846 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -355.221117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.221117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.221117 (E_RNA) where: Base-Base interactions energy: -227.384 where: short stacking energy: -103.632 Base-Backbone interact. energy: -0.317 local terms energy: -127.725044 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -365.839289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.839289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.839289 (E_RNA) where: Base-Base interactions energy: -259.106 where: short stacking energy: -97.600 Base-Backbone interact. energy: -1.993 local terms energy: -104.740948 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -265.882005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.882005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.882005 (E_RNA) where: Base-Base interactions energy: -165.879 where: short stacking energy: -76.299 Base-Backbone interact. energy: -0.825 local terms energy: -99.178341 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -8.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -223.637155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.637155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.637155 (E_RNA) where: Base-Base interactions energy: -138.721 where: short stacking energy: -72.453 Base-Backbone interact. energy: 4.995 local terms energy: -89.911398 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -8.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -232.470989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.470989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.470989 (E_RNA) where: Base-Base interactions energy: -136.306 where: short stacking energy: -61.422 Base-Backbone interact. energy: -0.445 local terms energy: -95.719207 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -229.604557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.604557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.604557 (E_RNA) where: Base-Base interactions energy: -128.448 where: short stacking energy: -66.468 Base-Backbone interact. energy: 0.563 local terms energy: -101.720528 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -9.928 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: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -523.088675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.088675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.088675 (E_RNA) where: Base-Base interactions energy: -372.514 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.231 local terms energy: -150.343584 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -481.458823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.458823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.458823 (E_RNA) where: Base-Base interactions energy: -342.908 where: short stacking energy: -135.193 Base-Backbone interact. energy: 0.138 local terms energy: -138.689615 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -485.653041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.653041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.653041 (E_RNA) where: Base-Base interactions energy: -342.372 where: short stacking energy: -137.262 Base-Backbone interact. energy: -0.027 local terms energy: -143.253444 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -35.445 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: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -355.040798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.040798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.040798 (E_RNA) where: Base-Base interactions energy: -234.452 where: short stacking energy: -112.054 Base-Backbone interact. energy: 1.847 local terms energy: -122.435590 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -364.426312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.426312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.426312 (E_RNA) where: Base-Base interactions energy: -238.391 where: short stacking energy: -110.998 Base-Backbone interact. energy: -0.065 local terms energy: -125.970243 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -368.421474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.421474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.421474 (E_RNA) where: Base-Base interactions energy: -246.430 where: short stacking energy: -111.468 Base-Backbone interact. energy: -0.787 local terms energy: -121.204755 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -284.670989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.670989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.670989 (E_RNA) where: Base-Base interactions energy: -168.041 where: short stacking energy: -72.792 Base-Backbone interact. energy: -0.344 local terms energy: -116.618344 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -12.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -231.616100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.616100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.616100 (E_RNA) where: Base-Base interactions energy: -133.156 where: short stacking energy: -71.482 Base-Backbone interact. energy: -0.523 local terms energy: -97.937354 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -14.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -139.433726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.433726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.433726 (E_RNA) where: Base-Base interactions energy: -59.977 where: short stacking energy: -35.485 Base-Backbone interact. energy: 2.468 local terms energy: -83.013264 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: 1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -231.405867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.405867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.405867 (E_RNA) where: Base-Base interactions energy: -132.036 where: short stacking energy: -58.482 Base-Backbone interact. energy: -0.585 local terms energy: -98.785531 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -524.645444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.645444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.645444 (E_RNA) where: Base-Base interactions energy: -359.740 where: short stacking energy: -153.180 Base-Backbone interact. energy: -0.477 local terms energy: -164.428591 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -480.202244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.202244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.202244 (E_RNA) where: Base-Base interactions energy: -340.342 where: short stacking energy: -143.889 Base-Backbone interact. energy: -0.449 local terms energy: -139.411159 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -481.516335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.516335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.516335 (E_RNA) where: Base-Base interactions energy: -343.893 where: short stacking energy: -130.867 Base-Backbone interact. energy: -1.550 local terms energy: -136.073649 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -341.716149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.716149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.716149 (E_RNA) where: Base-Base interactions energy: -227.144 where: short stacking energy: -106.363 Base-Backbone interact. energy: -0.401 local terms energy: -116.236006 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -22.577 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: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -406.399166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.399166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.399166 (E_RNA) where: Base-Base interactions energy: -266.645 where: short stacking energy: -121.591 Base-Backbone interact. energy: 1.010 local terms energy: -140.764409 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -32.578 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -332.895010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.895010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.895010 (E_RNA) where: Base-Base interactions energy: -198.481 where: short stacking energy: -95.132 Base-Backbone interact. energy: -0.122 local terms energy: -134.292394 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -293.739886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.739886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.739886 (E_RNA) where: Base-Base interactions energy: -184.015 where: short stacking energy: -80.112 Base-Backbone interact. energy: -0.308 local terms energy: -109.416180 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -235.803558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.803558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.803558 (E_RNA) where: Base-Base interactions energy: -138.770 where: short stacking energy: -69.364 Base-Backbone interact. energy: -0.870 local terms energy: -96.163044 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -200.685579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.685579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.685579 (E_RNA) where: Base-Base interactions energy: -93.854 where: short stacking energy: -55.137 Base-Backbone interact. energy: -0.970 local terms energy: -106.311225 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -146.795665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.795665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.795665 (E_RNA) where: Base-Base interactions energy: -75.689 where: short stacking energy: -34.893 Base-Backbone interact. energy: -0.796 local terms energy: -70.310244 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: 2.007 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: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -518.751301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.751301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.751301 (E_RNA) where: Base-Base interactions energy: -353.117 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.754 local terms energy: -164.880239 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -473.531369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.531369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.531369 (E_RNA) where: Base-Base interactions energy: -342.776 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.832 local terms energy: -129.923155 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -40.239 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: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -485.545844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.545844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.545844 (E_RNA) where: Base-Base interactions energy: -330.903 where: short stacking energy: -134.239 Base-Backbone interact. energy: -1.422 local terms energy: -153.221429 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -427.871456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.871456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.871456 (E_RNA) where: Base-Base interactions energy: -291.125 where: short stacking energy: -142.859 Base-Backbone interact. energy: -0.247 local terms energy: -136.939585 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -335.916188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.916188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.916188 (E_RNA) where: Base-Base interactions energy: -211.843 where: short stacking energy: -94.204 Base-Backbone interact. energy: -0.149 local terms energy: -124.726323 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -341.458731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.458731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.458731 (E_RNA) where: Base-Base interactions energy: -208.157 where: short stacking energy: -98.486 Base-Backbone interact. energy: 1.999 local terms energy: -135.300866 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -287.008348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.008348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.008348 (E_RNA) where: Base-Base interactions energy: -181.468 where: short stacking energy: -89.260 Base-Backbone interact. energy: -0.343 local terms energy: -105.197088 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -245.032026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.032026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.032026 (E_RNA) where: Base-Base interactions energy: -146.882 where: short stacking energy: -75.056 Base-Backbone interact. energy: -1.058 local terms energy: -97.092316 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -7.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -222.638770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.638770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.638770 (E_RNA) where: Base-Base interactions energy: -131.570 where: short stacking energy: -76.458 Base-Backbone interact. energy: -0.310 local terms energy: -90.758856 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -127.662575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.662575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.662575 (E_RNA) where: Base-Base interactions energy: -52.547 where: short stacking energy: -44.124 Base-Backbone interact. energy: -0.427 local terms energy: -74.688551 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -5.491 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: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -530.174982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.174982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.174982 (E_RNA) where: Base-Base interactions energy: -358.079 where: short stacking energy: -152.985 Base-Backbone interact. energy: -0.255 local terms energy: -171.840949 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -486.826310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.826310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.826310 (E_RNA) where: Base-Base interactions energy: -350.420 where: short stacking energy: -146.105 Base-Backbone interact. energy: -0.663 local terms energy: -136.004257 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -483.493604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.493604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.493604 (E_RNA) where: Base-Base interactions energy: -334.581 where: short stacking energy: -127.158 Base-Backbone interact. energy: -1.485 local terms energy: -147.427552 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -422.770444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.770444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.770444 (E_RNA) where: Base-Base interactions energy: -289.444 where: short stacking energy: -136.512 Base-Backbone interact. energy: -0.653 local terms energy: -132.672861 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -330.379534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.379534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.379534 (E_RNA) where: Base-Base interactions energy: -201.537 where: short stacking energy: -97.799 Base-Backbone interact. energy: -0.629 local terms energy: -128.213683 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -331.499376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.499376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.499376 (E_RNA) where: Base-Base interactions energy: -220.024 where: short stacking energy: -104.703 Base-Backbone interact. energy: -0.575 local terms energy: -110.900488 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -287.848714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.848714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.848714 (E_RNA) where: Base-Base interactions energy: -186.928 where: short stacking energy: -109.045 Base-Backbone interact. energy: 0.347 local terms energy: -101.268394 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -248.438477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.438477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.438477 (E_RNA) where: Base-Base interactions energy: -144.198 where: short stacking energy: -61.677 Base-Backbone interact. energy: -0.259 local terms energy: -103.981744 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -12.580 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -205.822437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.822437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.822437 (E_RNA) where: Base-Base interactions energy: -99.637 where: short stacking energy: -49.242 Base-Backbone interact. energy: 0.951 local terms energy: -107.135812 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -17.932 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: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -151.683935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.683935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.683935 (E_RNA) where: Base-Base interactions energy: -67.704 where: short stacking energy: -51.479 Base-Backbone interact. energy: -0.131 local terms energy: -83.849691 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: 1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -531.682785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.682785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.682785 (E_RNA) where: Base-Base interactions energy: -368.680 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.016 local terms energy: -162.987476 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -491.316692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.316692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.316692 (E_RNA) where: Base-Base interactions energy: -352.051 where: short stacking energy: -150.940 Base-Backbone interact. energy: -0.435 local terms energy: -138.829958 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -476.467209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.467209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.467209 (E_RNA) where: Base-Base interactions energy: -332.846 where: short stacking energy: -136.337 Base-Backbone interact. energy: 0.737 local terms energy: -144.358608 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -426.197799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.197799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.197799 (E_RNA) where: Base-Base interactions energy: -283.157 where: short stacking energy: -122.519 Base-Backbone interact. energy: -0.541 local terms energy: -142.827797 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -324.564110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.564110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.564110 (E_RNA) where: Base-Base interactions energy: -212.945 where: short stacking energy: -100.683 Base-Backbone interact. energy: -1.322 local terms energy: -110.297919 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -339.526723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.526723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.526723 (E_RNA) where: Base-Base interactions energy: -221.831 where: short stacking energy: -100.841 Base-Backbone interact. energy: -0.917 local terms energy: -116.779054 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -290.308644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.308644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.308644 (E_RNA) where: Base-Base interactions energy: -177.898 where: short stacking energy: -80.117 Base-Backbone interact. energy: -0.638 local terms energy: -111.772195 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -22.984 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: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -229.417690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.417690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.417690 (E_RNA) where: Base-Base interactions energy: -124.032 where: short stacking energy: -67.350 Base-Backbone interact. energy: -0.356 local terms energy: -105.030107 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -10.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -216.916347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.916347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.916347 (E_RNA) where: Base-Base interactions energy: -102.295 where: short stacking energy: -76.613 Base-Backbone interact. energy: -0.207 local terms energy: -114.414137 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -20.421 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: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -156.676240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.676240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.676240 (E_RNA) where: Base-Base interactions energy: -67.556 where: short stacking energy: -49.117 Base-Backbone interact. energy: -2.065 local terms energy: -88.126046 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -3.485 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: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -529.497115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.497115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.497115 (E_RNA) where: Base-Base interactions energy: -370.808 where: short stacking energy: -147.680 Base-Backbone interact. energy: -1.080 local terms energy: -157.608981 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -48.959 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: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -476.884211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.884211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.884211 (E_RNA) where: Base-Base interactions energy: -345.012 where: short stacking energy: -138.036 Base-Backbone interact. energy: 1.127 local terms energy: -134.984215 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -469.120747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.120747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.120747 (E_RNA) where: Base-Base interactions energy: -322.426 where: short stacking energy: -127.501 Base-Backbone interact. energy: -0.826 local terms energy: -145.869595 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -38.100 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: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -408.171136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.171136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.171136 (E_RNA) where: Base-Base interactions energy: -268.809 where: short stacking energy: -128.646 Base-Backbone interact. energy: -0.321 local terms energy: -139.041474 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -345.561467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.561467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.561467 (E_RNA) where: Base-Base interactions energy: -211.859 where: short stacking energy: -86.399 Base-Backbone interact. energy: -0.277 local terms energy: -133.426068 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -311.048379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.048379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.048379 (E_RNA) where: Base-Base interactions energy: -199.974 where: short stacking energy: -86.057 Base-Backbone interact. energy: 1.694 local terms energy: -112.768812 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -19.048 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: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -248.254136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.254136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.254136 (E_RNA) where: Base-Base interactions energy: -134.245 where: short stacking energy: -69.938 Base-Backbone interact. energy: 0.597 local terms energy: -114.606802 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -14.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -287.322690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.322690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.322690 (E_RNA) where: Base-Base interactions energy: -170.167 where: short stacking energy: -86.355 Base-Backbone interact. energy: -0.136 local terms energy: -117.019459 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -224.728742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.728742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.728742 (E_RNA) where: Base-Base interactions energy: -129.883 where: short stacking energy: -72.331 Base-Backbone interact. energy: -0.327 local terms energy: -94.518664 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -142.523508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.523508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.523508 (E_RNA) where: Base-Base interactions energy: -57.985 where: short stacking energy: -55.980 Base-Backbone interact. energy: 0.710 local terms energy: -85.247642 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -4.849 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -539.928757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.928757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.928757 (E_RNA) where: Base-Base interactions energy: -377.533 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.670 local terms energy: -161.725299 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -481.871345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.871345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.871345 (E_RNA) where: Base-Base interactions energy: -345.410 where: short stacking energy: -143.481 Base-Backbone interact. energy: -0.715 local terms energy: -135.746829 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -471.963898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.963898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.963898 (E_RNA) where: Base-Base interactions energy: -337.870 where: short stacking energy: -138.532 Base-Backbone interact. energy: -0.326 local terms energy: -135.645753 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -424.088641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.088641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.088641 (E_RNA) where: Base-Base interactions energy: -291.165 where: short stacking energy: -125.773 Base-Backbone interact. energy: -0.162 local terms energy: -133.524802 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -347.211676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.211676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.211676 (E_RNA) where: Base-Base interactions energy: -228.992 where: short stacking energy: -101.996 Base-Backbone interact. energy: -0.876 local terms energy: -118.269842 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -15.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -335.302332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.302332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.302332 (E_RNA) where: Base-Base interactions energy: -222.332 where: short stacking energy: -102.154 Base-Backbone interact. energy: 0.181 local terms energy: -113.151689 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -259.562765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.562765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.562765 (E_RNA) where: Base-Base interactions energy: -153.553 where: short stacking energy: -76.780 Base-Backbone interact. energy: -1.109 local terms energy: -104.901038 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -12.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -290.794484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.794484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.794484 (E_RNA) where: Base-Base interactions energy: -189.688 where: short stacking energy: -82.790 Base-Backbone interact. energy: -0.282 local terms energy: -100.824910 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -243.645012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.645012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.645012 (E_RNA) where: Base-Base interactions energy: -144.028 where: short stacking energy: -72.750 Base-Backbone interact. energy: -0.256 local terms energy: -99.361374 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -16.028 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -133.721792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.721792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.721792 (E_RNA) where: Base-Base interactions energy: -53.128 where: short stacking energy: -50.852 Base-Backbone interact. energy: 0.538 local terms energy: -81.132692 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: 5.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -528.369050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.369050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.369050 (E_RNA) where: Base-Base interactions energy: -362.348 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.001 local terms energy: -166.064313 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -494.781066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.781066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.781066 (E_RNA) where: Base-Base interactions energy: -339.846 where: short stacking energy: -134.539 Base-Backbone interact. energy: -0.190 local terms energy: -154.744765 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -36.233 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: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -475.350788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.350788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.350788 (E_RNA) where: Base-Base interactions energy: -329.691 where: short stacking energy: -143.528 Base-Backbone interact. energy: -1.634 local terms energy: -144.025021 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -37.793 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: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -424.473611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.473611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.473611 (E_RNA) where: Base-Base interactions energy: -282.444 where: short stacking energy: -126.915 Base-Backbone interact. energy: -0.596 local terms energy: -141.434270 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -37.342 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: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -360.745343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.745343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.745343 (E_RNA) where: Base-Base interactions energy: -229.208 where: short stacking energy: -110.085 Base-Backbone interact. energy: 1.747 local terms energy: -134.330623 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -329.219217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.219217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.219217 (E_RNA) where: Base-Base interactions energy: -216.886 where: short stacking energy: -88.592 Base-Backbone interact. energy: -0.510 local terms energy: -111.823294 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -14.756 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: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -293.029316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.029316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.029316 (E_RNA) where: Base-Base interactions energy: -183.541 where: short stacking energy: -71.502 Base-Backbone interact. energy: -0.830 local terms energy: -108.657678 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -8.730 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: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -229.500715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.500715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.500715 (E_RNA) where: Base-Base interactions energy: -127.870 where: short stacking energy: -66.720 Base-Backbone interact. energy: 0.779 local terms energy: -102.409532 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -5.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -268.656910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.656910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.656910 (E_RNA) where: Base-Base interactions energy: -162.638 where: short stacking energy: -99.565 Base-Backbone interact. energy: -0.533 local terms energy: -105.485894 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -142.132107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.132107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.132107 (E_RNA) where: Base-Base interactions energy: -52.939 where: short stacking energy: -50.053 Base-Backbone interact. energy: -0.678 local terms energy: -88.515056 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -526.174344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.174344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.174344 (E_RNA) where: Base-Base interactions energy: -370.302 where: short stacking energy: -145.425 Base-Backbone interact. energy: -1.311 local terms energy: -154.561617 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -518.095298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.095298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.095298 (E_RNA) where: Base-Base interactions energy: -370.734 where: short stacking energy: -145.256 Base-Backbone interact. energy: -1.124 local terms energy: -146.236760 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -38.721 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: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -466.501788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.501788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.501788 (E_RNA) where: Base-Base interactions energy: -324.122 where: short stacking energy: -141.463 Base-Backbone interact. energy: -2.277 local terms energy: -140.102535 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -424.013997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.013997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.013997 (E_RNA) where: Base-Base interactions energy: -278.815 where: short stacking energy: -115.202 Base-Backbone interact. energy: -1.119 local terms energy: -144.079907 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -29.015 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: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -350.404779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.404779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.404779 (E_RNA) where: Base-Base interactions energy: -232.380 where: short stacking energy: -103.271 Base-Backbone interact. energy: -0.598 local terms energy: -117.426389 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -20.103 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: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -298.163591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.163591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.163591 (E_RNA) where: Base-Base interactions energy: -189.775 where: short stacking energy: -102.248 Base-Backbone interact. energy: 4.594 local terms energy: -112.982484 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -311.665834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.665834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.665834 (E_RNA) where: Base-Base interactions energy: -200.394 where: short stacking energy: -93.032 Base-Backbone interact. energy: -0.049 local terms energy: -111.222648 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -264.583882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.583882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.583882 (E_RNA) where: Base-Base interactions energy: -159.079 where: short stacking energy: -86.322 Base-Backbone interact. energy: -0.244 local terms energy: -107.450764 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -211.291854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.291854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.291854 (E_RNA) where: Base-Base interactions energy: -126.533 where: short stacking energy: -73.972 Base-Backbone interact. energy: -0.303 local terms energy: -84.455639 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -9.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -138.071571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.071571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.071571 (E_RNA) where: Base-Base interactions energy: -50.787 where: short stacking energy: -42.879 Base-Backbone interact. energy: -0.188 local terms energy: -87.096756 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -1.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -517.129202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.129202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.129202 (E_RNA) where: Base-Base interactions energy: -358.494 where: short stacking energy: -146.365 Base-Backbone interact. energy: -0.810 local terms energy: -157.824926 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -492.372298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.372298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.372298 (E_RNA) where: Base-Base interactions energy: -355.209 where: short stacking energy: -128.074 Base-Backbone interact. energy: 1.531 local terms energy: -138.694818 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -474.560248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.560248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.560248 (E_RNA) where: Base-Base interactions energy: -328.160 where: short stacking energy: -139.162 Base-Backbone interact. energy: -1.377 local terms energy: -145.023572 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -419.729073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.729073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.729073 (E_RNA) where: Base-Base interactions energy: -274.198 where: short stacking energy: -126.055 Base-Backbone interact. energy: -0.947 local terms energy: -144.583866 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -38.146 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: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -372.791560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.791560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.791560 (E_RNA) where: Base-Base interactions energy: -249.321 where: short stacking energy: -111.667 Base-Backbone interact. energy: -0.941 local terms energy: -122.529504 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -289.071913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.071913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.071913 (E_RNA) where: Base-Base interactions energy: -184.657 where: short stacking energy: -103.066 Base-Backbone interact. energy: -0.183 local terms energy: -104.231762 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -305.276924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.276924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.276924 (E_RNA) where: Base-Base interactions energy: -189.916 where: short stacking energy: -93.230 Base-Backbone interact. energy: -0.435 local terms energy: -114.926426 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -18.257 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: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -253.354254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.354254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.354254 (E_RNA) where: Base-Base interactions energy: -159.202 where: short stacking energy: -84.665 Base-Backbone interact. energy: 0.683 local terms energy: -94.835085 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -207.145231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.145231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.145231 (E_RNA) where: Base-Base interactions energy: -119.983 where: short stacking energy: -77.223 Base-Backbone interact. energy: 0.374 local terms energy: -87.536613 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -3.214 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: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -137.955116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.955116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.955116 (E_RNA) where: Base-Base interactions energy: -57.986 where: short stacking energy: -43.228 Base-Backbone interact. energy: 0.241 local terms energy: -80.209746 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: 0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -519.238385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.238385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.238385 (E_RNA) where: Base-Base interactions energy: -358.205 where: short stacking energy: -153.504 Base-Backbone interact. energy: -1.201 local terms energy: -159.832362 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -488.954965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.954965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.954965 (E_RNA) where: Base-Base interactions energy: -355.041 where: short stacking energy: -140.361 Base-Backbone interact. energy: -0.936 local terms energy: -132.978267 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -459.751057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.751057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.751057 (E_RNA) where: Base-Base interactions energy: -320.533 where: short stacking energy: -134.909 Base-Backbone interact. energy: -0.998 local terms energy: -138.220310 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -438.761584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.761584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.761584 (E_RNA) where: Base-Base interactions energy: -293.124 where: short stacking energy: -139.386 Base-Backbone interact. energy: -0.230 local terms energy: -145.407464 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -348.718150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.718150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.718150 (E_RNA) where: Base-Base interactions energy: -229.139 where: short stacking energy: -99.074 Base-Backbone interact. energy: 0.934 local terms energy: -120.566879 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -328.596452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.596452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.596452 (E_RNA) where: Base-Base interactions energy: -202.921 where: short stacking energy: -86.434 Base-Backbone interact. energy: -0.430 local terms energy: -125.245724 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -276.690769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.690769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.690769 (E_RNA) where: Base-Base interactions energy: -164.730 where: short stacking energy: -79.889 Base-Backbone interact. energy: -0.965 local terms energy: -110.995854 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -16.017 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -263.163091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.163091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.163091 (E_RNA) where: Base-Base interactions energy: -161.853 where: short stacking energy: -71.179 Base-Backbone interact. energy: 1.599 local terms energy: -102.908550 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -12.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -210.918227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.918227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.918227 (E_RNA) where: Base-Base interactions energy: -121.452 where: short stacking energy: -60.697 Base-Backbone interact. energy: -0.382 local terms energy: -89.083391 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -144.311162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.311162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.311162 (E_RNA) where: Base-Base interactions energy: -54.236 where: short stacking energy: -47.101 Base-Backbone interact. energy: -0.307 local terms energy: -89.768407 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -533.785027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.785027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.785027 (E_RNA) where: Base-Base interactions energy: -365.668 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.835 local terms energy: -168.180986 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -494.772657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.772657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.772657 (E_RNA) where: Base-Base interactions energy: -340.055 where: short stacking energy: -135.524 Base-Backbone interact. energy: -1.473 local terms energy: -153.245463 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -456.911719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.911719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.911719 (E_RNA) where: Base-Base interactions energy: -306.287 where: short stacking energy: -129.627 Base-Backbone interact. energy: 0.617 local terms energy: -151.241652 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -426.725277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.725277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.725277 (E_RNA) where: Base-Base interactions energy: -278.798 where: short stacking energy: -126.583 Base-Backbone interact. energy: -0.084 local terms energy: -149.470809 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -327.867840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.867840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.867840 (E_RNA) where: Base-Base interactions energy: -211.172 where: short stacking energy: -104.544 Base-Backbone interact. energy: 0.472 local terms energy: -117.167316 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -24.906 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: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -363.111111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.111111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.111111 (E_RNA) where: Base-Base interactions energy: -252.011 where: short stacking energy: -107.769 Base-Backbone interact. energy: 0.542 local terms energy: -113.674098 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -16.533 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: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -287.657732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.657732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.657732 (E_RNA) where: Base-Base interactions energy: -184.112 where: short stacking energy: -96.110 Base-Backbone interact. energy: -0.637 local terms energy: -102.908870 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -287.143750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.143750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.143750 (E_RNA) where: Base-Base interactions energy: -183.896 where: short stacking energy: -89.076 Base-Backbone interact. energy: -1.892 local terms energy: -101.355994 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -221.046136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.046136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.046136 (E_RNA) where: Base-Base interactions energy: -116.337 where: short stacking energy: -66.632 Base-Backbone interact. energy: 0.673 local terms energy: -105.381994 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -9.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -158.992985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.992985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.992985 (E_RNA) where: Base-Base interactions energy: -64.218 where: short stacking energy: -31.232 Base-Backbone interact. energy: -1.170 local terms energy: -96.049399 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -532.406761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.406761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.406761 (E_RNA) where: Base-Base interactions energy: -368.533 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.007 local terms energy: -164.147863 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -498.640489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.640489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.640489 (E_RNA) where: Base-Base interactions energy: -351.725 where: short stacking energy: -138.005 Base-Backbone interact. energy: 3.157 local terms energy: -150.072857 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -450.767668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.767668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.767668 (E_RNA) where: Base-Base interactions energy: -318.516 where: short stacking energy: -130.272 Base-Backbone interact. energy: 0.198 local terms energy: -132.449002 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -411.075436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.075436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.075436 (E_RNA) where: Base-Base interactions energy: -280.506 where: short stacking energy: -121.264 Base-Backbone interact. energy: -0.039 local terms energy: -130.530632 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -330.946488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.946488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.946488 (E_RNA) where: Base-Base interactions energy: -201.628 where: short stacking energy: -107.909 Base-Backbone interact. energy: -0.397 local terms energy: -128.921447 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -25.395 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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -336.574761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.574761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.574761 (E_RNA) where: Base-Base interactions energy: -230.348 where: short stacking energy: -99.677 Base-Backbone interact. energy: -0.409 local terms energy: -105.817994 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -287.125125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.125125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.125125 (E_RNA) where: Base-Base interactions energy: -177.143 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.886 local terms energy: -109.095695 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -13.883 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: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -277.623547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.623547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.623547 (E_RNA) where: Base-Base interactions energy: -174.568 where: short stacking energy: -81.712 Base-Backbone interact. energy: -0.619 local terms energy: -102.726265 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -211.463160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.463160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.463160 (E_RNA) where: Base-Base interactions energy: -108.985 where: short stacking energy: -56.291 Base-Backbone interact. energy: -0.485 local terms energy: -101.993011 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -8.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -148.618205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.618205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.618205 (E_RNA) where: Base-Base interactions energy: -49.527 where: short stacking energy: -43.295 Base-Backbone interact. energy: 1.018 local terms energy: -100.108939 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -5.452 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: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -510.621884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.621884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.621884 (E_RNA) where: Base-Base interactions energy: -361.653 where: short stacking energy: -131.162 Base-Backbone interact. energy: 0.703 local terms energy: -149.671897 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -526.932493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.932493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.932493 (E_RNA) where: Base-Base interactions energy: -368.396 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.425 local terms energy: -158.111482 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -423.222053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.222053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.222053 (E_RNA) where: Base-Base interactions energy: -292.468 where: short stacking energy: -131.148 Base-Backbone interact. energy: -0.106 local terms energy: -130.724724 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -442.564149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.564149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.564149 (E_RNA) where: Base-Base interactions energy: -304.408 where: short stacking energy: -130.842 Base-Backbone interact. energy: -0.273 local terms energy: -137.883709 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -350.260699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.260699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.260699 (E_RNA) where: Base-Base interactions energy: -231.191 where: short stacking energy: -96.667 Base-Backbone interact. energy: -0.741 local terms energy: -118.328951 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -19.525 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: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -320.329528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.329528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.329528 (E_RNA) where: Base-Base interactions energy: -194.597 where: short stacking energy: -78.916 Base-Backbone interact. energy: -0.754 local terms energy: -124.978757 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -313.307716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.307716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.307716 (E_RNA) where: Base-Base interactions energy: -195.124 where: short stacking energy: -99.788 Base-Backbone interact. energy: -0.035 local terms energy: -120.073366 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -19.833 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: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -262.799271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.799271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.799271 (E_RNA) where: Base-Base interactions energy: -159.951 where: short stacking energy: -76.450 Base-Backbone interact. energy: -3.055 local terms energy: -99.793093 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -4.655 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -218.993693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.993693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.993693 (E_RNA) where: Base-Base interactions energy: -118.913 where: short stacking energy: -70.498 Base-Backbone interact. energy: -0.872 local terms energy: -100.419371 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -9.536 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: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -123.975183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.975183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.975183 (E_RNA) where: Base-Base interactions energy: -33.539 where: short stacking energy: -28.106 Base-Backbone interact. energy: -0.870 local terms energy: -89.566126 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: 7.606 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: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -511.147035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.147035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.147035 (E_RNA) where: Base-Base interactions energy: -363.588 where: short stacking energy: -137.914 Base-Backbone interact. energy: -0.199 local terms energy: -147.360542 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -38.064 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: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -528.939150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.939150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.939150 (E_RNA) where: Base-Base interactions energy: -362.300 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.679 local terms energy: -166.350323 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -446.605398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.605398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.605398 (E_RNA) where: Base-Base interactions energy: -297.427 where: short stacking energy: -129.956 Base-Backbone interact. energy: -0.091 local terms energy: -149.087647 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -443.769078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.769078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.769078 (E_RNA) where: Base-Base interactions energy: -300.740 where: short stacking energy: -124.771 Base-Backbone interact. energy: -0.714 local terms energy: -142.314958 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -31.561 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: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -358.944810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.944810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.944810 (E_RNA) where: Base-Base interactions energy: -239.890 where: short stacking energy: -112.048 Base-Backbone interact. energy: -0.399 local terms energy: -122.083502 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -313.190852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.190852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.190852 (E_RNA) where: Base-Base interactions energy: -197.046 where: short stacking energy: -83.949 Base-Backbone interact. energy: -0.579 local terms energy: -115.565702 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -23.519 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: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -310.049587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.049587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.049587 (E_RNA) where: Base-Base interactions energy: -201.387 where: short stacking energy: -92.208 Base-Backbone interact. energy: -0.828 local terms energy: -107.834740 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -257.266698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.266698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.266698 (E_RNA) where: Base-Base interactions energy: -163.015 where: short stacking energy: -73.866 Base-Backbone interact. energy: -0.294 local terms energy: -93.957327 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -12.625 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -203.588764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.588764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.588764 (E_RNA) where: Base-Base interactions energy: -114.417 where: short stacking energy: -64.977 Base-Backbone interact. energy: -2.637 local terms energy: -86.535207 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -12.425 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: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -128.381936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.381936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.381936 (E_RNA) where: Base-Base interactions energy: -55.485 where: short stacking energy: -35.663 Base-Backbone interact. energy: 1.064 local terms energy: -74.917095 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: 6.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -518.601896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.601896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.601896 (E_RNA) where: Base-Base interactions energy: -355.083 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.926 local terms energy: -162.593524 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -500.801533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.801533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.801533 (E_RNA) where: Base-Base interactions energy: -364.679 where: short stacking energy: -136.888 Base-Backbone interact. energy: -0.731 local terms energy: -135.391508 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -38.006 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: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -449.674356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.674356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.674356 (E_RNA) where: Base-Base interactions energy: -311.942 where: short stacking energy: -134.397 Base-Backbone interact. energy: -1.463 local terms energy: -136.269188 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -34.793 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: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -419.410157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.410157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.410157 (E_RNA) where: Base-Base interactions energy: -277.054 where: short stacking energy: -122.074 Base-Backbone interact. energy: -0.289 local terms energy: -142.067216 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -312.026623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.026623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.026623 (E_RNA) where: Base-Base interactions energy: -206.897 where: short stacking energy: -85.064 Base-Backbone interact. energy: -0.687 local terms energy: -104.443034 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -9.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -347.230429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.230429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.230429 (E_RNA) where: Base-Base interactions energy: -226.038 where: short stacking energy: -94.909 Base-Backbone interact. energy: -0.407 local terms energy: -120.786038 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -285.937761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.937761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.937761 (E_RNA) where: Base-Base interactions energy: -179.024 where: short stacking energy: -83.669 Base-Backbone interact. energy: -0.377 local terms energy: -107.392914 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -281.491080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.491080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.491080 (E_RNA) where: Base-Base interactions energy: -172.326 where: short stacking energy: -72.829 Base-Backbone interact. energy: -1.153 local terms energy: -108.909256 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -209.903615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.903615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.903615 (E_RNA) where: Base-Base interactions energy: -123.231 where: short stacking energy: -65.847 Base-Backbone interact. energy: -0.496 local terms energy: -86.177011 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -142.095734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.095734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.095734 (E_RNA) where: Base-Base interactions energy: -67.966 where: short stacking energy: -61.279 Base-Backbone interact. energy: 1.214 local terms energy: -75.343156 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -13.009 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: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -529.045638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.045638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.045638 (E_RNA) where: Base-Base interactions energy: -363.461 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.576 local terms energy: -165.008882 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -475.171504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.171504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.171504 (E_RNA) where: Base-Base interactions energy: -334.991 where: short stacking energy: -136.978 Base-Backbone interact. energy: 2.319 local terms energy: -142.499936 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -486.280875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.280875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.280875 (E_RNA) where: Base-Base interactions energy: -340.005 where: short stacking energy: -126.926 Base-Backbone interact. energy: -0.877 local terms energy: -145.398775 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -415.413746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.413746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.413746 (E_RNA) where: Base-Base interactions energy: -282.575 where: short stacking energy: -129.428 Base-Backbone interact. energy: -0.243 local terms energy: -132.740540 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -325.756707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.756707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.756707 (E_RNA) where: Base-Base interactions energy: -203.316 where: short stacking energy: -92.832 Base-Backbone interact. energy: -0.277 local terms energy: -122.164049 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -25.951 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: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -306.536214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.536214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.536214 (E_RNA) where: Base-Base interactions energy: -196.659 where: short stacking energy: -102.565 Base-Backbone interact. energy: -0.407 local terms energy: -109.470772 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -321.415637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.415637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.415637 (E_RNA) where: Base-Base interactions energy: -199.939 where: short stacking energy: -87.254 Base-Backbone interact. energy: 0.357 local terms energy: -122.288175 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -279.549764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.549764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.549764 (E_RNA) where: Base-Base interactions energy: -172.689 where: short stacking energy: -74.921 Base-Backbone interact. energy: -1.610 local terms energy: -106.032285 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -18.532 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: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -217.813434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.813434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.813434 (E_RNA) where: Base-Base interactions energy: -116.902 where: short stacking energy: -60.299 Base-Backbone interact. energy: -0.525 local terms energy: -100.386419 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -6.620 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: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -129.568047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.568047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.568047 (E_RNA) where: Base-Base interactions energy: -53.321 where: short stacking energy: -45.478 Base-Backbone interact. energy: 0.406 local terms energy: -76.809775 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: 2.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -530.373767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.373767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.373767 (E_RNA) where: Base-Base interactions energy: -359.510 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.830 local terms energy: -170.033108 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -474.391023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.391023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.391023 (E_RNA) where: Base-Base interactions energy: -323.454 where: short stacking energy: -142.405 Base-Backbone interact. energy: -0.099 local terms energy: -150.837659 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -501.460070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.460070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.460070 (E_RNA) where: Base-Base interactions energy: -356.074 where: short stacking energy: -132.494 Base-Backbone interact. energy: -2.085 local terms energy: -143.301594 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -33.704 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -419.610990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.610990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.610990 (E_RNA) where: Base-Base interactions energy: -284.441 where: short stacking energy: -125.432 Base-Backbone interact. energy: -0.149 local terms energy: -135.020728 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -309.570597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.570597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.570597 (E_RNA) where: Base-Base interactions energy: -185.166 where: short stacking energy: -86.332 Base-Backbone interact. energy: -1.725 local terms energy: -122.679533 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -21.380 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: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -343.866353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.866353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.866353 (E_RNA) where: Base-Base interactions energy: -222.745 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.258 local terms energy: -120.862599 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -327.747875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.747875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.747875 (E_RNA) where: Base-Base interactions energy: -221.709 where: short stacking energy: -93.855 Base-Backbone interact. energy: -2.193 local terms energy: -104.716414 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -297.669532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.669532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.669532 (E_RNA) where: Base-Base interactions energy: -183.535 where: short stacking energy: -83.447 Base-Backbone interact. energy: -1.978 local terms energy: -113.032209 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -205.778785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.778785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.778785 (E_RNA) where: Base-Base interactions energy: -110.532 where: short stacking energy: -49.234 Base-Backbone interact. energy: 0.366 local terms energy: -95.613360 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -193.210820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.210820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.210820 (E_RNA) where: Base-Base interactions energy: -98.696 where: short stacking energy: -47.778 Base-Backbone interact. energy: -0.047 local terms energy: -94.467782 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -529.524191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.524191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.524191 (E_RNA) where: Base-Base interactions energy: -366.956 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.253 local terms energy: -162.315187 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -502.350152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.350152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.350152 (E_RNA) where: Base-Base interactions energy: -353.865 where: short stacking energy: -135.462 Base-Backbone interact. energy: -0.459 local terms energy: -148.025579 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -476.637265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.637265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.637265 (E_RNA) where: Base-Base interactions energy: -336.219 where: short stacking energy: -135.859 Base-Backbone interact. energy: -2.694 local terms energy: -137.724270 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -424.156050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.156050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.156050 (E_RNA) where: Base-Base interactions energy: -287.302 where: short stacking energy: -115.846 Base-Backbone interact. energy: -1.668 local terms energy: -135.186269 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -354.149515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.149515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.149515 (E_RNA) where: Base-Base interactions energy: -226.151 where: short stacking energy: -110.611 Base-Backbone interact. energy: -0.254 local terms energy: -127.745001 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -334.301085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.301085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.301085 (E_RNA) where: Base-Base interactions energy: -222.657 where: short stacking energy: -93.677 Base-Backbone interact. energy: 0.036 local terms energy: -111.680165 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -334.098976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.098976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.098976 (E_RNA) where: Base-Base interactions energy: -216.243 where: short stacking energy: -91.978 Base-Backbone interact. energy: 0.036 local terms energy: -117.891713 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -292.827172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.827172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.827172 (E_RNA) where: Base-Base interactions energy: -167.878 where: short stacking energy: -76.075 Base-Backbone interact. energy: -0.693 local terms energy: -124.256205 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -18.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -227.182550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.182550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.182550 (E_RNA) where: Base-Base interactions energy: -118.814 where: short stacking energy: -64.541 Base-Backbone interact. energy: -0.818 local terms energy: -107.550085 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -3.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -200.109544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.109544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.109544 (E_RNA) where: Base-Base interactions energy: -101.392 where: short stacking energy: -44.911 Base-Backbone interact. energy: -0.398 local terms energy: -99.186736 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -510.419814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.419814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.419814 (E_RNA) where: Base-Base interactions energy: -359.704 where: short stacking energy: -138.358 Base-Backbone interact. energy: 0.558 local terms energy: -151.273625 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -516.597983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.597983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.597983 (E_RNA) where: Base-Base interactions energy: -353.018 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.419 local terms energy: -163.161413 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -479.916783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.916783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.916783 (E_RNA) where: Base-Base interactions energy: -335.606 where: short stacking energy: -143.030 Base-Backbone interact. energy: -2.213 local terms energy: -142.098086 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -415.263401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.263401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.263401 (E_RNA) where: Base-Base interactions energy: -272.973 where: short stacking energy: -120.603 Base-Backbone interact. energy: -0.636 local terms energy: -141.655001 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -38.142 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: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -385.799212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.799212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.799212 (E_RNA) where: Base-Base interactions energy: -256.812 where: short stacking energy: -110.370 Base-Backbone interact. energy: -1.759 local terms energy: -127.228296 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -26.610 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: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -322.749536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.749536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.749536 (E_RNA) where: Base-Base interactions energy: -206.254 where: short stacking energy: -96.881 Base-Backbone interact. energy: -0.896 local terms energy: -115.749536 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -326.010987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.010987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.010987 (E_RNA) where: Base-Base interactions energy: -225.540 where: short stacking energy: -112.901 Base-Backbone interact. energy: -0.507 local terms energy: -99.964456 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -20.691 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: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -305.841219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.841219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.841219 (E_RNA) where: Base-Base interactions energy: -201.788 where: short stacking energy: -85.567 Base-Backbone interact. energy: -1.087 local terms energy: -102.966183 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -14.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -207.423302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.423302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.423302 (E_RNA) where: Base-Base interactions energy: -98.300 where: short stacking energy: -52.208 Base-Backbone interact. energy: -1.474 local terms energy: -107.649658 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -216.618539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.618539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.618539 (E_RNA) where: Base-Base interactions energy: -112.138 where: short stacking energy: -55.446 Base-Backbone interact. energy: -0.214 local terms energy: -104.267376 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -506.376157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.376157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.376157 (E_RNA) where: Base-Base interactions energy: -351.630 where: short stacking energy: -142.247 Base-Backbone interact. energy: -0.421 local terms energy: -154.325402 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -512.947783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.947783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.947783 (E_RNA) where: Base-Base interactions energy: -356.470 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.825 local terms energy: -155.652627 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -459.329462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.329462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.329462 (E_RNA) where: Base-Base interactions energy: -315.300 where: short stacking energy: -128.378 Base-Backbone interact. energy: 0.207 local terms energy: -144.235555 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -30.566 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: 147 Temperature: 1.050000 Total energy: -425.035875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.035875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.035875 (E_RNA) where: Base-Base interactions energy: -286.306 where: short stacking energy: -118.518 Base-Backbone interact. energy: -0.206 local terms energy: -139.189484 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -18.671 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: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -380.279409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.279409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.279409 (E_RNA) where: Base-Base interactions energy: -253.555 where: short stacking energy: -102.405 Base-Backbone interact. energy: -0.613 local terms energy: -126.111666 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -342.445304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.445304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.445304 (E_RNA) where: Base-Base interactions energy: -211.682 where: short stacking energy: -91.574 Base-Backbone interact. energy: -0.825 local terms energy: -129.937663 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -22.587 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: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -325.796141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.796141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.796141 (E_RNA) where: Base-Base interactions energy: -204.758 where: short stacking energy: -83.736 Base-Backbone interact. energy: -0.307 local terms energy: -120.731731 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -280.466080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.466080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.466080 (E_RNA) where: Base-Base interactions energy: -176.912 where: short stacking energy: -63.010 Base-Backbone interact. energy: -0.763 local terms energy: -103.721124 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -12.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -224.569493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.569493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.569493 (E_RNA) where: Base-Base interactions energy: -130.223 where: short stacking energy: -73.707 Base-Backbone interact. energy: -0.105 local terms energy: -94.241324 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -13.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -202.522107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.522107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.522107 (E_RNA) where: Base-Base interactions energy: -114.079 where: short stacking energy: -56.033 Base-Backbone interact. energy: -0.380 local terms energy: -88.334976 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: 3.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -505.520268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.520268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.520268 (E_RNA) where: Base-Base interactions energy: -357.271 where: short stacking energy: -134.647 Base-Backbone interact. energy: 0.699 local terms energy: -148.948005 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -513.736087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.736087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.736087 (E_RNA) where: Base-Base interactions energy: -361.772 where: short stacking energy: -153.824 Base-Backbone interact. energy: -0.410 local terms energy: -151.554635 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -445.366692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.366692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.366692 (E_RNA) where: Base-Base interactions energy: -305.484 where: short stacking energy: -127.562 Base-Backbone interact. energy: -0.444 local terms energy: -139.439328 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -414.174239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.174239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.174239 (E_RNA) where: Base-Base interactions energy: -274.989 where: short stacking energy: -119.906 Base-Backbone interact. energy: -1.325 local terms energy: -138.875393 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -33.682 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: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -354.513425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.513425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.513425 (E_RNA) where: Base-Base interactions energy: -243.729 where: short stacking energy: -109.319 Base-Backbone interact. energy: -1.164 local terms energy: -109.719345 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -360.254883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.254883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.254883 (E_RNA) where: Base-Base interactions energy: -226.170 where: short stacking energy: -107.641 Base-Backbone interact. energy: -1.313 local terms energy: -132.771576 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -297.561853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.561853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.561853 (E_RNA) where: Base-Base interactions energy: -195.050 where: short stacking energy: -88.330 Base-Backbone interact. energy: 4.131 local terms energy: -106.642662 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -299.227988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.227988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.227988 (E_RNA) where: Base-Base interactions energy: -189.967 where: short stacking energy: -90.016 Base-Backbone interact. energy: -0.286 local terms energy: -108.974290 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -213.337660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.337660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.337660 (E_RNA) where: Base-Base interactions energy: -113.187 where: short stacking energy: -66.380 Base-Backbone interact. energy: -0.289 local terms energy: -99.861562 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -7.021 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: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -211.799798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.799798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.799798 (E_RNA) where: Base-Base interactions energy: -118.929 where: short stacking energy: -67.827 Base-Backbone interact. energy: -0.671 local terms energy: -92.199911 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -8.746 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: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -511.978924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.978924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.978924 (E_RNA) where: Base-Base interactions energy: -359.369 where: short stacking energy: -139.633 Base-Backbone interact. energy: -0.486 local terms energy: -152.124130 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -502.286719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.286719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.286719 (E_RNA) where: Base-Base interactions energy: -354.607 where: short stacking energy: -138.787 Base-Backbone interact. energy: -0.180 local terms energy: -147.500301 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -42.674 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: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -452.998097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.998097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.998097 (E_RNA) where: Base-Base interactions energy: -322.085 where: short stacking energy: -125.758 Base-Backbone interact. energy: -0.281 local terms energy: -130.631698 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -420.514408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.514408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.514408 (E_RNA) where: Base-Base interactions energy: -283.708 where: short stacking energy: -119.692 Base-Backbone interact. energy: -0.862 local terms energy: -135.944165 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -364.966228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.966228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.966228 (E_RNA) where: Base-Base interactions energy: -245.950 where: short stacking energy: -122.277 Base-Backbone interact. energy: 1.572 local terms energy: -120.840749 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -354.375967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.375967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.375967 (E_RNA) where: Base-Base interactions energy: -237.742 where: short stacking energy: -107.204 Base-Backbone interact. energy: 3.034 local terms energy: -119.668275 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -304.411516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.411516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.411516 (E_RNA) where: Base-Base interactions energy: -190.447 where: short stacking energy: -80.930 Base-Backbone interact. energy: 0.889 local terms energy: -114.853854 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -283.163061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.163061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.163061 (E_RNA) where: Base-Base interactions energy: -188.676 where: short stacking energy: -91.475 Base-Backbone interact. energy: -1.399 local terms energy: -93.088224 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -225.225171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.225171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.225171 (E_RNA) where: Base-Base interactions energy: -131.378 where: short stacking energy: -69.794 Base-Backbone interact. energy: -1.353 local terms energy: -92.493727 where: bonds (distance) C4'-P energy: -10.378 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -212.961553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.961553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.961553 (E_RNA) where: Base-Base interactions energy: -116.004 where: short stacking energy: -64.049 Base-Backbone interact. energy: -0.270 local terms energy: -96.687270 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -10.349 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: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -503.424436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.424436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.424436 (E_RNA) where: Base-Base interactions energy: -349.791 where: short stacking energy: -143.069 Base-Backbone interact. energy: -0.042 local terms energy: -153.590761 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -502.784357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.784357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.784357 (E_RNA) where: Base-Base interactions energy: -360.127 where: short stacking energy: -137.554 Base-Backbone interact. energy: 2.166 local terms energy: -144.823427 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -458.728381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.728381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.728381 (E_RNA) where: Base-Base interactions energy: -312.354 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.283 local terms energy: -146.090797 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -416.858015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.858015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.858015 (E_RNA) where: Base-Base interactions energy: -277.122 where: short stacking energy: -122.081 Base-Backbone interact. energy: -0.121 local terms energy: -139.614939 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -362.062624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.062624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.062624 (E_RNA) where: Base-Base interactions energy: -238.317 where: short stacking energy: -100.291 Base-Backbone interact. energy: -0.304 local terms energy: -125.619012 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -349.342034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.342034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.342034 (E_RNA) where: Base-Base interactions energy: -233.184 where: short stacking energy: -97.011 Base-Backbone interact. energy: -0.090 local terms energy: -116.952394 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -260.204159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.204159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.204159 (E_RNA) where: Base-Base interactions energy: -159.967 where: short stacking energy: -74.590 Base-Backbone interact. energy: -0.271 local terms energy: -103.424606 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -13.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.459 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -283.546272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.546272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.546272 (E_RNA) where: Base-Base interactions energy: -175.705 where: short stacking energy: -79.763 Base-Backbone interact. energy: -1.217 local terms energy: -106.624057 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -13.365 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -217.336286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.336286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.336286 (E_RNA) where: Base-Base interactions energy: -110.044 where: short stacking energy: -56.487 Base-Backbone interact. energy: -1.943 local terms energy: -105.349832 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -218.421613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.421613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.421613 (E_RNA) where: Base-Base interactions energy: -125.528 where: short stacking energy: -71.096 Base-Backbone interact. energy: -1.321 local terms energy: -91.572615 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -10.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -511.352307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.352307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.352307 (E_RNA) where: Base-Base interactions energy: -365.384 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.712 local terms energy: -145.256492 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -40.692 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: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -501.699294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.699294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.699294 (E_RNA) where: Base-Base interactions energy: -357.762 where: short stacking energy: -129.722 Base-Backbone interact. energy: 0.574 local terms energy: -144.511116 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -465.448837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.448837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.448837 (E_RNA) where: Base-Base interactions energy: -317.442 where: short stacking energy: -132.984 Base-Backbone interact. energy: -2.073 local terms energy: -145.933947 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -33.365 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: 151 Temperature: 1.050000 Total energy: -405.664055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.664055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.664055 (E_RNA) where: Base-Base interactions energy: -263.524 where: short stacking energy: -130.614 Base-Backbone interact. energy: -0.119 local terms energy: -142.973499 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -382.016939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.016939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.016939 (E_RNA) where: Base-Base interactions energy: -243.979 where: short stacking energy: -110.024 Base-Backbone interact. energy: -0.776 local terms energy: -137.438973 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -331.617921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.617921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.617921 (E_RNA) where: Base-Base interactions energy: -209.996 where: short stacking energy: -99.826 Base-Backbone interact. energy: -1.302 local terms energy: -120.774907 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -264.745750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.745750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.745750 (E_RNA) where: Base-Base interactions energy: -156.661 where: short stacking energy: -80.874 Base-Backbone interact. energy: -1.363 local terms energy: -106.721854 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -231.614661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.614661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.614661 (E_RNA) where: Base-Base interactions energy: -139.759 where: short stacking energy: -60.809 Base-Backbone interact. energy: -1.525 local terms energy: -90.330559 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -275.484571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.484571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.484571 (E_RNA) where: Base-Base interactions energy: -178.235 where: short stacking energy: -80.528 Base-Backbone interact. energy: -0.915 local terms energy: -96.334590 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -14.608 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: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -190.887810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.887810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.887810 (E_RNA) where: Base-Base interactions energy: -104.520 where: short stacking energy: -57.976 Base-Backbone interact. energy: -0.754 local terms energy: -85.613433 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -513.002820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.002820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.002820 (E_RNA) where: Base-Base interactions energy: -369.514 where: short stacking energy: -134.344 Base-Backbone interact. energy: -0.199 local terms energy: -143.289430 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -517.504800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.504800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.504800 (E_RNA) where: Base-Base interactions energy: -360.010 where: short stacking energy: -143.828 Base-Backbone interact. energy: -0.387 local terms energy: -157.107761 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -416.968783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.968783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.968783 (E_RNA) where: Base-Base interactions energy: -270.997 where: short stacking energy: -120.190 Base-Backbone interact. energy: -0.628 local terms energy: -145.350257 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -444.324367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.324367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.324367 (E_RNA) where: Base-Base interactions energy: -303.597 where: short stacking energy: -125.468 Base-Backbone interact. energy: -0.036 local terms energy: -140.691433 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -392.422390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.422390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.422390 (E_RNA) where: Base-Base interactions energy: -248.702 where: short stacking energy: -112.119 Base-Backbone interact. energy: 1.242 local terms energy: -145.058285 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -345.073858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.073858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.073858 (E_RNA) where: Base-Base interactions energy: -224.990 where: short stacking energy: -98.378 Base-Backbone interact. energy: -1.966 local terms energy: -118.117627 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -274.334984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.334984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.334984 (E_RNA) where: Base-Base interactions energy: -167.900 where: short stacking energy: -80.668 Base-Backbone interact. energy: -0.773 local terms energy: -105.661677 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -241.075903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.075903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.075903 (E_RNA) where: Base-Base interactions energy: -149.682 where: short stacking energy: -69.459 Base-Backbone interact. energy: -0.496 local terms energy: -90.898440 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -219.109105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.109105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.109105 (E_RNA) where: Base-Base interactions energy: -113.036 where: short stacking energy: -62.602 Base-Backbone interact. energy: 1.026 local terms energy: -107.099329 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -282.214300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.214300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.214300 (E_RNA) where: Base-Base interactions energy: -182.747 where: short stacking energy: -76.232 Base-Backbone interact. energy: 1.856 local terms energy: -101.322946 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -11.383 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: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -508.755287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.755287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.755287 (E_RNA) where: Base-Base interactions energy: -357.518 where: short stacking energy: -140.876 Base-Backbone interact. energy: -1.081 local terms energy: -150.155703 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -500.146673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.146673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.146673 (E_RNA) where: Base-Base interactions energy: -361.031 where: short stacking energy: -137.265 Base-Backbone interact. energy: -1.047 local terms energy: -138.068906 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -426.722762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.722762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.722762 (E_RNA) where: Base-Base interactions energy: -276.819 where: short stacking energy: -125.169 Base-Backbone interact. energy: -0.182 local terms energy: -149.721367 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -449.527071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.527071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.527071 (E_RNA) where: Base-Base interactions energy: -320.922 where: short stacking energy: -131.122 Base-Backbone interact. energy: -0.481 local terms energy: -128.123357 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -17.595 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: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -407.893909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.893909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.893909 (E_RNA) where: Base-Base interactions energy: -266.042 where: short stacking energy: -121.947 Base-Backbone interact. energy: -1.232 local terms energy: -140.619258 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -35.495 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: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -318.383376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.383376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.383376 (E_RNA) where: Base-Base interactions energy: -208.345 where: short stacking energy: -90.771 Base-Backbone interact. energy: -1.760 local terms energy: -109.386950 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -13.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -241.386650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.386650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.386650 (E_RNA) where: Base-Base interactions energy: -148.305 where: short stacking energy: -81.471 Base-Backbone interact. energy: 0.711 local terms energy: -93.792760 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -247.283621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.283621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.283621 (E_RNA) where: Base-Base interactions energy: -145.577 where: short stacking energy: -70.020 Base-Backbone interact. energy: -0.613 local terms energy: -102.827818 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -13.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -209.198419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.198419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.198419 (E_RNA) where: Base-Base interactions energy: -121.669 where: short stacking energy: -70.720 Base-Backbone interact. energy: -0.485 local terms energy: -87.043543 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -6.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -293.426782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.426782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.426782 (E_RNA) where: Base-Base interactions energy: -202.716 where: short stacking energy: -89.577 Base-Backbone interact. energy: -0.545 local terms energy: -90.256812 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -18.183 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: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -504.879513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.879513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.879513 (E_RNA) where: Base-Base interactions energy: -349.448 where: short stacking energy: -144.735 Base-Backbone interact. energy: -0.380 local terms energy: -155.343423 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -476.211929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.211929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.211929 (E_RNA) where: Base-Base interactions energy: -336.396 where: short stacking energy: -138.724 Base-Backbone interact. energy: -1.979 local terms energy: -137.836835 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -34.980 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: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -444.704545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.704545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.704545 (E_RNA) where: Base-Base interactions energy: -313.002 where: short stacking energy: -133.939 Base-Backbone interact. energy: 0.440 local terms energy: -132.142232 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -426.894408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.894408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.894408 (E_RNA) where: Base-Base interactions energy: -291.125 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.629 local terms energy: -135.514720 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -391.697311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.697311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.697311 (E_RNA) where: Base-Base interactions energy: -258.248 where: short stacking energy: -108.984 Base-Backbone interact. energy: -1.104 local terms energy: -132.344546 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -296.868626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.868626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.868626 (E_RNA) where: Base-Base interactions energy: -189.903 where: short stacking energy: -80.333 Base-Backbone interact. energy: -0.665 local terms energy: -106.300665 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -236.656601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.656601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.656601 (E_RNA) where: Base-Base interactions energy: -122.238 where: short stacking energy: -59.633 Base-Backbone interact. energy: -0.981 local terms energy: -113.438466 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -263.415160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.415160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.415160 (E_RNA) where: Base-Base interactions energy: -157.034 where: short stacking energy: -84.340 Base-Backbone interact. energy: -0.520 local terms energy: -105.861448 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -303.590822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.590822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.590822 (E_RNA) where: Base-Base interactions energy: -206.348 where: short stacking energy: -91.449 Base-Backbone interact. energy: 0.416 local terms energy: -97.658973 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -228.997179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.997179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.997179 (E_RNA) where: Base-Base interactions energy: -138.778 where: short stacking energy: -79.252 Base-Backbone interact. energy: -0.434 local terms energy: -91.829941 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -16.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -510.333562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.333562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.333562 (E_RNA) where: Base-Base interactions energy: -356.845 where: short stacking energy: -140.299 Base-Backbone interact. energy: -0.140 local terms energy: -153.348706 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -471.714292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.714292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.714292 (E_RNA) where: Base-Base interactions energy: -323.729 where: short stacking energy: -133.485 Base-Backbone interact. energy: -0.602 local terms energy: -147.383453 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -460.542437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.542437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.542437 (E_RNA) where: Base-Base interactions energy: -312.826 where: short stacking energy: -138.653 Base-Backbone interact. energy: -0.645 local terms energy: -147.071553 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -22.836 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: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -427.804047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.804047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.804047 (E_RNA) where: Base-Base interactions energy: -277.233 where: short stacking energy: -126.664 Base-Backbone interact. energy: -0.055 local terms energy: -150.828423 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -381.811733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.811733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.811733 (E_RNA) where: Base-Base interactions energy: -251.400 where: short stacking energy: -118.094 Base-Backbone interact. energy: -1.480 local terms energy: -128.932219 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -31.510 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: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -313.395741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.395741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.395741 (E_RNA) where: Base-Base interactions energy: -194.471 where: short stacking energy: -76.656 Base-Backbone interact. energy: -2.001 local terms energy: -118.268639 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -276.597395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.597395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.597395 (E_RNA) where: Base-Base interactions energy: -153.298 where: short stacking energy: -85.519 Base-Backbone interact. energy: -1.800 local terms energy: -121.498825 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -24.429 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -312.867248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.867248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.867248 (E_RNA) where: Base-Base interactions energy: -200.126 where: short stacking energy: -88.029 Base-Backbone interact. energy: -0.365 local terms energy: -112.376360 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -14.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -246.933502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.933502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.933502 (E_RNA) where: Base-Base interactions energy: -148.857 where: short stacking energy: -87.573 Base-Backbone interact. energy: 6.799 local terms energy: -104.875528 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -238.077989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.077989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.077989 (E_RNA) where: Base-Base interactions energy: -128.819 where: short stacking energy: -55.534 Base-Backbone interact. energy: -0.962 local terms energy: -108.296579 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -517.961834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.961834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.961834 (E_RNA) where: Base-Base interactions energy: -372.551 where: short stacking energy: -147.540 Base-Backbone interact. energy: -1.494 local terms energy: -143.917280 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -464.833498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.833498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.833498 (E_RNA) where: Base-Base interactions energy: -324.435 where: short stacking energy: -130.834 Base-Backbone interact. energy: 0.308 local terms energy: -140.707088 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -454.802324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.802324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.802324 (E_RNA) where: Base-Base interactions energy: -304.060 where: short stacking energy: -140.184 Base-Backbone interact. energy: -0.089 local terms energy: -150.652591 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -471.086422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.086422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.086422 (E_RNA) where: Base-Base interactions energy: -328.742 where: short stacking energy: -130.516 Base-Backbone interact. energy: -0.701 local terms energy: -141.643191 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -409.000260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.000260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.000260 (E_RNA) where: Base-Base interactions energy: -268.538 where: short stacking energy: -108.186 Base-Backbone interact. energy: -1.452 local terms energy: -139.010455 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -31.037 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: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -302.691213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.691213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.691213 (E_RNA) where: Base-Base interactions energy: -186.796 where: short stacking energy: -84.392 Base-Backbone interact. energy: 0.039 local terms energy: -116.213198 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -10.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -303.657176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.657176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.657176 (E_RNA) where: Base-Base interactions energy: -193.423 where: short stacking energy: -89.546 Base-Backbone interact. energy: -0.644 local terms energy: -109.590346 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -28.027 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: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -268.984245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.984245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.984245 (E_RNA) where: Base-Base interactions energy: -170.944 where: short stacking energy: -78.220 Base-Backbone interact. energy: -0.412 local terms energy: -97.628646 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -14.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -231.764909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.764909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.764909 (E_RNA) where: Base-Base interactions energy: -134.350 where: short stacking energy: -71.890 Base-Backbone interact. energy: 2.261 local terms energy: -100.353679 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -11.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -168.317103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.317103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.317103 (E_RNA) where: Base-Base interactions energy: -97.403 where: short stacking energy: -47.150 Base-Backbone interact. energy: -0.862 local terms energy: -70.767045 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -504.323534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.323534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.323534 (E_RNA) where: Base-Base interactions energy: -354.103 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.191 local terms energy: -151.222041 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -463.397210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.397210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.397210 (E_RNA) where: Base-Base interactions energy: -317.627 where: short stacking energy: -130.982 Base-Backbone interact. energy: -0.245 local terms energy: -145.524719 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -436.029972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.029972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.029972 (E_RNA) where: Base-Base interactions energy: -286.695 where: short stacking energy: -128.053 Base-Backbone interact. energy: -1.788 local terms energy: -147.547084 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -473.330539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.330539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.330539 (E_RNA) where: Base-Base interactions energy: -331.824 where: short stacking energy: -130.038 Base-Backbone interact. energy: 0.970 local terms energy: -142.475880 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -403.984437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.984437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.984437 (E_RNA) where: Base-Base interactions energy: -263.694 where: short stacking energy: -112.650 Base-Backbone interact. energy: 1.254 local terms energy: -141.544231 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -330.843729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.843729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.843729 (E_RNA) where: Base-Base interactions energy: -205.098 where: short stacking energy: -95.548 Base-Backbone interact. energy: -0.253 local terms energy: -125.492488 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -256.955531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.955531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.955531 (E_RNA) where: Base-Base interactions energy: -151.971 where: short stacking energy: -74.271 Base-Backbone interact. energy: -1.222 local terms energy: -103.761676 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -12.584 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: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -293.923330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.923330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.923330 (E_RNA) where: Base-Base interactions energy: -191.084 where: short stacking energy: -72.681 Base-Backbone interact. energy: -1.158 local terms energy: -101.681379 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -16.003 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -217.685583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.685583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.685583 (E_RNA) where: Base-Base interactions energy: -123.429 where: short stacking energy: -53.154 Base-Backbone interact. energy: 2.913 local terms energy: -97.789374 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: 5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -178.281521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.281521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.281521 (E_RNA) where: Base-Base interactions energy: -100.654 where: short stacking energy: -66.367 Base-Backbone interact. energy: -0.497 local terms energy: -77.130400 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -509.640103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.640103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.640103 (E_RNA) where: Base-Base interactions energy: -354.828 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.276 local terms energy: -154.536521 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -487.311952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.311952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.311952 (E_RNA) where: Base-Base interactions energy: -333.315 where: short stacking energy: -142.107 Base-Backbone interact. energy: -0.427 local terms energy: -153.570032 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -40.921 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: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -472.986702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.986702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.986702 (E_RNA) where: Base-Base interactions energy: -325.264 where: short stacking energy: -120.823 Base-Backbone interact. energy: -2.389 local terms energy: -145.333669 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -428.382698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.382698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.382698 (E_RNA) where: Base-Base interactions energy: -281.517 where: short stacking energy: -130.097 Base-Backbone interact. energy: -0.142 local terms energy: -146.724098 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -393.287767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.287767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.287767 (E_RNA) where: Base-Base interactions energy: -255.477 where: short stacking energy: -115.948 Base-Backbone interact. energy: -0.841 local terms energy: -136.969713 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -342.420457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.420457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.420457 (E_RNA) where: Base-Base interactions energy: -224.278 where: short stacking energy: -103.849 Base-Backbone interact. energy: -1.146 local terms energy: -116.996781 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -289.239705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.239705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.239705 (E_RNA) where: Base-Base interactions energy: -193.331 where: short stacking energy: -85.894 Base-Backbone interact. energy: 3.401 local terms energy: -99.309577 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -11.822 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: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -244.519325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.519325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.519325 (E_RNA) where: Base-Base interactions energy: -146.081 where: short stacking energy: -66.599 Base-Backbone interact. energy: -0.211 local terms energy: -98.226826 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -233.280796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.280796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.280796 (E_RNA) where: Base-Base interactions energy: -133.342 where: short stacking energy: -73.837 Base-Backbone interact. energy: 0.817 local terms energy: -100.756307 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -168.008446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.008446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.008446 (E_RNA) where: Base-Base interactions energy: -89.675 where: short stacking energy: -45.248 Base-Backbone interact. energy: -1.009 local terms energy: -77.324876 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -2.724 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -513.046371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.046371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.046371 (E_RNA) where: Base-Base interactions energy: -363.267 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.771 local terms energy: -149.008730 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -490.401464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.401464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.401464 (E_RNA) where: Base-Base interactions energy: -351.986 where: short stacking energy: -130.600 Base-Backbone interact. energy: -0.562 local terms energy: -137.853096 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -37.155 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: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -468.023911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.023911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.023911 (E_RNA) where: Base-Base interactions energy: -335.713 where: short stacking energy: -131.319 Base-Backbone interact. energy: -0.813 local terms energy: -131.497824 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -37.828 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: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -422.731395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.731395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.731395 (E_RNA) where: Base-Base interactions energy: -274.676 where: short stacking energy: -131.436 Base-Backbone interact. energy: -0.036 local terms energy: -148.672359 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -366.239976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.239976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.239976 (E_RNA) where: Base-Base interactions energy: -238.023 where: short stacking energy: -106.250 Base-Backbone interact. energy: -0.331 local terms energy: -127.885928 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -310.534274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.534274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.534274 (E_RNA) where: Base-Base interactions energy: -195.826 where: short stacking energy: -94.808 Base-Backbone interact. energy: -0.294 local terms energy: -114.414302 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -273.201425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.201425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.201425 (E_RNA) where: Base-Base interactions energy: -158.709 where: short stacking energy: -78.700 Base-Backbone interact. energy: -1.405 local terms energy: -113.087068 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -235.584190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.584190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.584190 (E_RNA) where: Base-Base interactions energy: -140.202 where: short stacking energy: -70.971 Base-Backbone interact. energy: 0.297 local terms energy: -95.679296 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -7.555 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: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -235.967914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.967914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.967914 (E_RNA) where: Base-Base interactions energy: -144.965 where: short stacking energy: -75.369 Base-Backbone interact. energy: -0.334 local terms energy: -90.782529 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -130.188521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.188521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.188521 (E_RNA) where: Base-Base interactions energy: -46.401 where: short stacking energy: -23.471 Base-Backbone interact. energy: 2.016 local terms energy: -85.803372 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: 2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -513.531122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.531122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.531122 (E_RNA) where: Base-Base interactions energy: -366.096 where: short stacking energy: -146.312 Base-Backbone interact. energy: 0.629 local terms energy: -148.063722 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -37.638 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: 160 Temperature: 0.950000 Total energy: -498.093615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.093615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.093615 (E_RNA) where: Base-Base interactions energy: -352.692 where: short stacking energy: -145.142 Base-Backbone interact. energy: -0.308 local terms energy: -145.172824 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -471.299105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.299105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.299105 (E_RNA) where: Base-Base interactions energy: -323.514 where: short stacking energy: -134.272 Base-Backbone interact. energy: -2.776 local terms energy: -145.009042 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -419.663431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.663431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.663431 (E_RNA) where: Base-Base interactions energy: -287.891 where: short stacking energy: -128.016 Base-Backbone interact. energy: -0.177 local terms energy: -131.595300 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -36.560 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: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -390.503199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.503199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.503199 (E_RNA) where: Base-Base interactions energy: -261.393 where: short stacking energy: -107.161 Base-Backbone interact. energy: -0.968 local terms energy: -128.375832 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -300.280306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.280306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.280306 (E_RNA) where: Base-Base interactions energy: -192.944 where: short stacking energy: -78.194 Base-Backbone interact. energy: 0.004 local terms energy: -107.340302 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -9.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -260.472623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.472623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.472623 (E_RNA) where: Base-Base interactions energy: -141.084 where: short stacking energy: -69.859 Base-Backbone interact. energy: -0.808 local terms energy: -118.580816 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -249.641594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.641594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.641594 (E_RNA) where: Base-Base interactions energy: -151.904 where: short stacking energy: -77.140 Base-Backbone interact. energy: -0.374 local terms energy: -97.363551 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -11.948 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: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -219.850591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.850591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.850591 (E_RNA) where: Base-Base interactions energy: -124.681 where: short stacking energy: -49.850 Base-Backbone interact. energy: -1.220 local terms energy: -93.949278 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -170.198059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.198059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.198059 (E_RNA) where: Base-Base interactions energy: -88.861 where: short stacking energy: -42.834 Base-Backbone interact. energy: 2.528 local terms energy: -83.864904 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -4.322 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: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -503.540281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.540281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.540281 (E_RNA) where: Base-Base interactions energy: -351.350 where: short stacking energy: -137.839 Base-Backbone interact. energy: -1.283 local terms energy: -150.906941 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -503.116158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.116158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.116158 (E_RNA) where: Base-Base interactions energy: -346.623 where: short stacking energy: -138.160 Base-Backbone interact. energy: -0.009 local terms energy: -158.178786 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -472.417278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.417278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.417278 (E_RNA) where: Base-Base interactions energy: -331.229 where: short stacking energy: -134.734 Base-Backbone interact. energy: -1.360 local terms energy: -139.828414 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -410.109372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.109372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.109372 (E_RNA) where: Base-Base interactions energy: -280.861 where: short stacking energy: -110.259 Base-Backbone interact. energy: -0.811 local terms energy: -130.006536 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -401.521729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.521729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.521729 (E_RNA) where: Base-Base interactions energy: -262.364 where: short stacking energy: -121.817 Base-Backbone interact. energy: -1.046 local terms energy: -138.111816 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -265.630713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.630713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.630713 (E_RNA) where: Base-Base interactions energy: -156.901 where: short stacking energy: -86.649 Base-Backbone interact. energy: -0.280 local terms energy: -108.449536 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -333.818717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.818717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.818717 (E_RNA) where: Base-Base interactions energy: -218.538 where: short stacking energy: -110.517 Base-Backbone interact. energy: -0.095 local terms energy: -115.186235 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -220.620649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.620649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.620649 (E_RNA) where: Base-Base interactions energy: -128.031 where: short stacking energy: -71.611 Base-Backbone interact. energy: 1.598 local terms energy: -94.254904 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -216.378849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.378849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.378849 (E_RNA) where: Base-Base interactions energy: -119.637 where: short stacking energy: -62.778 Base-Backbone interact. energy: -1.282 local terms energy: -95.459654 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -191.050116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.050116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.050116 (E_RNA) where: Base-Base interactions energy: -100.374 where: short stacking energy: -49.654 Base-Backbone interact. energy: -0.383 local terms energy: -90.293374 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: 2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -517.873895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.873895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.873895 (E_RNA) where: Base-Base interactions energy: -363.018 where: short stacking energy: -149.966 Base-Backbone interact. energy: -0.006 local terms energy: -154.849581 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -499.820367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.820367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.820367 (E_RNA) where: Base-Base interactions energy: -351.748 where: short stacking energy: -141.832 Base-Backbone interact. energy: 1.546 local terms energy: -149.618353 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -473.666654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.666654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.666654 (E_RNA) where: Base-Base interactions energy: -328.912 where: short stacking energy: -135.287 Base-Backbone interact. energy: 3.420 local terms energy: -148.174841 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -399.201492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.201492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.201492 (E_RNA) where: Base-Base interactions energy: -265.768 where: short stacking energy: -124.564 Base-Backbone interact. energy: -1.149 local terms energy: -132.284565 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -293.103684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.103684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.103684 (E_RNA) where: Base-Base interactions energy: -175.754 where: short stacking energy: -86.521 Base-Backbone interact. energy: -1.206 local terms energy: -116.143570 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -382.025923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.025923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.025923 (E_RNA) where: Base-Base interactions energy: -236.487 where: short stacking energy: -115.287 Base-Backbone interact. energy: -0.505 local terms energy: -145.460502 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -341.640518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.640518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.640518 (E_RNA) where: Base-Base interactions energy: -223.788 where: short stacking energy: -107.672 Base-Backbone interact. energy: 0.199 local terms energy: -118.052077 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -254.453679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.453679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.453679 (E_RNA) where: Base-Base interactions energy: -134.018 where: short stacking energy: -83.941 Base-Backbone interact. energy: -0.265 local terms energy: -120.170604 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -10.600 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: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -190.700436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.700436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.700436 (E_RNA) where: Base-Base interactions energy: -101.177 where: short stacking energy: -54.822 Base-Backbone interact. energy: -0.685 local terms energy: -88.838556 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -198.217529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.217529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.217529 (E_RNA) where: Base-Base interactions energy: -117.290 where: short stacking energy: -60.833 Base-Backbone interact. energy: 1.043 local terms energy: -81.971102 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -524.369636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.369636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.369636 (E_RNA) where: Base-Base interactions energy: -364.872 where: short stacking energy: -143.704 Base-Backbone interact. energy: -0.391 local terms energy: -159.106762 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -503.835655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.835655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.835655 (E_RNA) where: Base-Base interactions energy: -359.692 where: short stacking energy: -135.488 Base-Backbone interact. energy: -0.425 local terms energy: -143.718591 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -481.308158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.308158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.308158 (E_RNA) where: Base-Base interactions energy: -332.893 where: short stacking energy: -133.470 Base-Backbone interact. energy: -1.493 local terms energy: -146.921798 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -395.117883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.117883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.117883 (E_RNA) where: Base-Base interactions energy: -259.592 where: short stacking energy: -116.314 Base-Backbone interact. energy: -0.957 local terms energy: -134.568908 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -301.943410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.943410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.943410 (E_RNA) where: Base-Base interactions energy: -179.707 where: short stacking energy: -94.205 Base-Backbone interact. energy: 1.654 local terms energy: -123.890393 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -20.031 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: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -335.472336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.472336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.472336 (E_RNA) where: Base-Base interactions energy: -213.803 where: short stacking energy: -109.150 Base-Backbone interact. energy: -0.241 local terms energy: -121.428629 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -367.525494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.525494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.525494 (E_RNA) where: Base-Base interactions energy: -234.438 where: short stacking energy: -111.385 Base-Backbone interact. energy: -0.972 local terms energy: -132.115494 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -32.930 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: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -191.932025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.932025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.932025 (E_RNA) where: Base-Base interactions energy: -104.385 where: short stacking energy: -56.819 Base-Backbone interact. energy: -1.985 local terms energy: -85.562021 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -3.175 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: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -237.273598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.273598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.273598 (E_RNA) where: Base-Base interactions energy: -135.135 where: short stacking energy: -66.722 Base-Backbone interact. energy: -0.765 local terms energy: -101.373066 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -8.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -182.381475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.381475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.381475 (E_RNA) where: Base-Base interactions energy: -104.499 where: short stacking energy: -50.702 Base-Backbone interact. energy: -0.554 local terms energy: -77.328713 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -3.941 tors. eta vs tors. theta energy: -4.078 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: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -504.273542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.273542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.273542 (E_RNA) where: Base-Base interactions energy: -357.103 where: short stacking energy: -134.426 Base-Backbone interact. energy: -0.928 local terms energy: -146.242942 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -507.878547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.878547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.878547 (E_RNA) where: Base-Base interactions energy: -364.662 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.240 local terms energy: -142.976673 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -43.561 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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -479.600920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.600920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.600920 (E_RNA) where: Base-Base interactions energy: -335.560 where: short stacking energy: -132.897 Base-Backbone interact. energy: -1.291 local terms energy: -142.750161 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -403.920692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.920692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.920692 (E_RNA) where: Base-Base interactions energy: -258.587 where: short stacking energy: -119.896 Base-Backbone interact. energy: -0.401 local terms energy: -144.932176 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -348.999646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.999646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.999646 (E_RNA) where: Base-Base interactions energy: -232.204 where: short stacking energy: -112.941 Base-Backbone interact. energy: -0.130 local terms energy: -116.666498 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -20.462 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -281.373335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.373335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.373335 (E_RNA) where: Base-Base interactions energy: -176.619 where: short stacking energy: -86.944 Base-Backbone interact. energy: 1.448 local terms energy: -106.202676 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -17.204 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: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -360.735916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.735916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.735916 (E_RNA) where: Base-Base interactions energy: -232.717 where: short stacking energy: -108.520 Base-Backbone interact. energy: -0.901 local terms energy: -128.791977 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -240.105126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.105126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.105126 (E_RNA) where: Base-Base interactions energy: -133.382 where: short stacking energy: -79.817 Base-Backbone interact. energy: -0.803 local terms energy: -105.920232 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -231.698550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.698550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.698550 (E_RNA) where: Base-Base interactions energy: -143.973 where: short stacking energy: -70.127 Base-Backbone interact. energy: 3.589 local terms energy: -91.315052 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -10.299 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: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -213.111842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.111842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.111842 (E_RNA) where: Base-Base interactions energy: -128.930 where: short stacking energy: -57.679 Base-Backbone interact. energy: 0.242 local terms energy: -84.423836 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -5.001 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: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -519.508300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.508300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.508300 (E_RNA) where: Base-Base interactions energy: -361.871 where: short stacking energy: -140.882 Base-Backbone interact. energy: -0.123 local terms energy: -157.514358 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -491.578529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.578529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.578529 (E_RNA) where: Base-Base interactions energy: -342.500 where: short stacking energy: -146.158 Base-Backbone interact. energy: -0.053 local terms energy: -149.729814 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -498.748101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.748101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.748101 (E_RNA) where: Base-Base interactions energy: -358.848 where: short stacking energy: -138.737 Base-Backbone interact. energy: -1.166 local terms energy: -138.734041 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -36.501 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: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -403.479785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.479785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.479785 (E_RNA) where: Base-Base interactions energy: -274.635 where: short stacking energy: -116.947 Base-Backbone interact. energy: 1.816 local terms energy: -131.659647 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -353.322486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.322486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.322486 (E_RNA) where: Base-Base interactions energy: -229.641 where: short stacking energy: -104.693 Base-Backbone interact. energy: 0.233 local terms energy: -123.914850 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -359.410465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.410465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.410465 (E_RNA) where: Base-Base interactions energy: -239.909 where: short stacking energy: -103.045 Base-Backbone interact. energy: -0.592 local terms energy: -120.942360 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -296.375414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.375414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.375414 (E_RNA) where: Base-Base interactions energy: -181.731 where: short stacking energy: -96.747 Base-Backbone interact. energy: -0.904 local terms energy: -113.740461 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -227.997235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.997235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.997235 (E_RNA) where: Base-Base interactions energy: -138.545 where: short stacking energy: -54.858 Base-Backbone interact. energy: 0.600 local terms energy: -90.051816 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -214.591023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.591023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.591023 (E_RNA) where: Base-Base interactions energy: -127.441 where: short stacking energy: -72.888 Base-Backbone interact. energy: -0.542 local terms energy: -86.608011 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -11.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -194.641354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.641354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.641354 (E_RNA) where: Base-Base interactions energy: -110.581 where: short stacking energy: -59.251 Base-Backbone interact. energy: -0.307 local terms energy: -85.041086 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -14.678 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: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -493.904306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.904306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.904306 (E_RNA) where: Base-Base interactions energy: -347.123 where: short stacking energy: -141.623 Base-Backbone interact. energy: -0.152 local terms energy: -146.864980 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -494.262103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.262103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.262103 (E_RNA) where: Base-Base interactions energy: -357.065 where: short stacking energy: -134.407 Base-Backbone interact. energy: -0.697 local terms energy: -136.500524 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -35.600 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: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -453.354754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.354754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.354754 (E_RNA) where: Base-Base interactions energy: -317.262 where: short stacking energy: -114.694 Base-Backbone interact. energy: -0.822 local terms energy: -135.270732 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -381.786482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.786482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.786482 (E_RNA) where: Base-Base interactions energy: -253.865 where: short stacking energy: -119.713 Base-Backbone interact. energy: -0.272 local terms energy: -127.649263 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -26.996 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -368.287049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.287049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.287049 (E_RNA) where: Base-Base interactions energy: -251.525 where: short stacking energy: -109.049 Base-Backbone interact. energy: 0.452 local terms energy: -117.928939 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -343.427076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.427076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.427076 (E_RNA) where: Base-Base interactions energy: -230.207 where: short stacking energy: -101.729 Base-Backbone interact. energy: -0.213 local terms energy: -113.007502 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -21.094 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: 166 Temperature: 1.200000 Total energy: -222.671013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.671013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.671013 (E_RNA) where: Base-Base interactions energy: -121.216 where: short stacking energy: -60.552 Base-Backbone interact. energy: -0.130 local terms energy: -101.324483 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -10.837 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: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -261.240931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.240931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.240931 (E_RNA) where: Base-Base interactions energy: -168.986 where: short stacking energy: -92.900 Base-Backbone interact. energy: -0.855 local terms energy: -91.399994 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -5.503 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -215.911300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.911300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.911300 (E_RNA) where: Base-Base interactions energy: -126.466 where: short stacking energy: -65.481 Base-Backbone interact. energy: 2.060 local terms energy: -91.504867 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -11.953 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: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -178.280542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.280542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.280542 (E_RNA) where: Base-Base interactions energy: -95.159 where: short stacking energy: -51.323 Base-Backbone interact. energy: 1.445 local terms energy: -84.566992 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: 1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -507.579119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.579119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.579119 (E_RNA) where: Base-Base interactions energy: -347.352 where: short stacking energy: -135.172 Base-Backbone interact. energy: -0.354 local terms energy: -160.220222 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -487.938871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.938871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.938871 (E_RNA) where: Base-Base interactions energy: -337.473 where: short stacking energy: -134.068 Base-Backbone interact. energy: -0.706 local terms energy: -149.759758 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -463.597951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.597951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.597951 (E_RNA) where: Base-Base interactions energy: -332.071 where: short stacking energy: -134.806 Base-Backbone interact. energy: -2.609 local terms energy: -128.917325 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -18.760 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: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -383.047709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.047709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.047709 (E_RNA) where: Base-Base interactions energy: -236.413 where: short stacking energy: -111.646 Base-Backbone interact. energy: -0.227 local terms energy: -146.407828 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -372.354392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.354392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.354392 (E_RNA) where: Base-Base interactions energy: -241.587 where: short stacking energy: -114.531 Base-Backbone interact. energy: -1.177 local terms energy: -129.590166 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -27.047 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: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -352.632528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.632528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.632528 (E_RNA) where: Base-Base interactions energy: -222.683 where: short stacking energy: -102.275 Base-Backbone interact. energy: 0.910 local terms energy: -130.859551 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -235.190177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.190177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.190177 (E_RNA) where: Base-Base interactions energy: -129.676 where: short stacking energy: -83.473 Base-Backbone interact. energy: -0.999 local terms energy: -106.596484 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -265.974489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.974489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.974489 (E_RNA) where: Base-Base interactions energy: -168.821 where: short stacking energy: -85.072 Base-Backbone interact. energy: 0.772 local terms energy: -97.925750 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -215.433273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.433273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.433273 (E_RNA) where: Base-Base interactions energy: -119.324 where: short stacking energy: -62.264 Base-Backbone interact. energy: -0.047 local terms energy: -96.062984 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -9.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -187.991689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.991689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.991689 (E_RNA) where: Base-Base interactions energy: -104.522 where: short stacking energy: -53.704 Base-Backbone interact. energy: -0.108 local terms energy: -83.362234 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -2.885 tors. eta vs tors. theta energy: -4.636 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: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -521.781268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.781268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.781268 (E_RNA) where: Base-Base interactions energy: -367.109 where: short stacking energy: -152.193 Base-Backbone interact. energy: -0.316 local terms energy: -154.356354 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -482.339006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.339006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.339006 (E_RNA) where: Base-Base interactions energy: -336.663 where: short stacking energy: -134.620 Base-Backbone interact. energy: -0.634 local terms energy: -145.042355 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -465.912154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.912154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.912154 (E_RNA) where: Base-Base interactions energy: -330.406 where: short stacking energy: -137.169 Base-Backbone interact. energy: 0.376 local terms energy: -135.882663 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -33.169 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: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -377.150891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.150891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.150891 (E_RNA) where: Base-Base interactions energy: -253.624 where: short stacking energy: -113.109 Base-Backbone interact. energy: -0.224 local terms energy: -123.302788 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -357.783698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.783698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.783698 (E_RNA) where: Base-Base interactions energy: -237.932 where: short stacking energy: -107.017 Base-Backbone interact. energy: -0.292 local terms energy: -119.559640 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -371.360368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.360368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.360368 (E_RNA) where: Base-Base interactions energy: -244.813 where: short stacking energy: -108.101 Base-Backbone interact. energy: -1.703 local terms energy: -124.843986 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -272.314773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.314773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.314773 (E_RNA) where: Base-Base interactions energy: -171.901 where: short stacking energy: -87.509 Base-Backbone interact. energy: -0.230 local terms energy: -100.184597 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -238.032359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.032359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.032359 (E_RNA) where: Base-Base interactions energy: -137.375 where: short stacking energy: -60.503 Base-Backbone interact. energy: -2.297 local terms energy: -98.752459 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -217.390177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.390177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.390177 (E_RNA) where: Base-Base interactions energy: -123.136 where: short stacking energy: -69.119 Base-Backbone interact. energy: -0.416 local terms energy: -93.837895 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -190.219003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.219003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.219003 (E_RNA) where: Base-Base interactions energy: -104.086 where: short stacking energy: -54.941 Base-Backbone interact. energy: 0.241 local terms energy: -86.373855 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -513.739689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.739689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.739689 (E_RNA) where: Base-Base interactions energy: -360.528 where: short stacking energy: -145.210 Base-Backbone interact. energy: -0.637 local terms energy: -152.574752 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -495.403913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.403913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.403913 (E_RNA) where: Base-Base interactions energy: -338.956 where: short stacking energy: -135.110 Base-Backbone interact. energy: -2.466 local terms energy: -153.982757 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -481.678459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.678459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.678459 (E_RNA) where: Base-Base interactions energy: -335.213 where: short stacking energy: -134.368 Base-Backbone interact. energy: -1.352 local terms energy: -145.113411 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -366.027592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.027592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.027592 (E_RNA) where: Base-Base interactions energy: -234.269 where: short stacking energy: -102.938 Base-Backbone interact. energy: -0.279 local terms energy: -132.015662 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -376.329388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.329388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.329388 (E_RNA) where: Base-Base interactions energy: -249.596 where: short stacking energy: -119.902 Base-Backbone interact. energy: 0.463 local terms energy: -127.195902 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -371.150627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.150627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.150627 (E_RNA) where: Base-Base interactions energy: -250.082 where: short stacking energy: -113.380 Base-Backbone interact. energy: -0.634 local terms energy: -120.435190 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -239.682182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.682182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.682182 (E_RNA) where: Base-Base interactions energy: -149.279 where: short stacking energy: -67.782 Base-Backbone interact. energy: 1.321 local terms energy: -91.723637 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -241.202035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.202035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.202035 (E_RNA) where: Base-Base interactions energy: -153.941 where: short stacking energy: -67.809 Base-Backbone interact. energy: -0.365 local terms energy: -86.895730 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -10.161 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: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -208.804010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.804010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.804010 (E_RNA) where: Base-Base interactions energy: -118.660 where: short stacking energy: -64.578 Base-Backbone interact. energy: -0.350 local terms energy: -89.794181 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -133.551789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.551789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.551789 (E_RNA) where: Base-Base interactions energy: -52.919 where: short stacking energy: -37.485 Base-Backbone interact. energy: -1.012 local terms energy: -83.062804 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -3.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.442 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -516.574407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.574407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.574407 (E_RNA) where: Base-Base interactions energy: -362.547 where: short stacking energy: -151.086 Base-Backbone interact. energy: -0.588 local terms energy: -153.460057 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -488.490405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.490405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.490405 (E_RNA) where: Base-Base interactions energy: -342.046 where: short stacking energy: -133.983 Base-Backbone interact. energy: 1.971 local terms energy: -148.415454 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -484.941661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.941661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.941661 (E_RNA) where: Base-Base interactions energy: -342.246 where: short stacking energy: -129.623 Base-Backbone interact. energy: 0.582 local terms energy: -143.278246 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -380.830506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.830506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.830506 (E_RNA) where: Base-Base interactions energy: -249.806 where: short stacking energy: -95.746 Base-Backbone interact. energy: -0.460 local terms energy: -130.564493 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -354.607012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.607012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.607012 (E_RNA) where: Base-Base interactions energy: -229.980 where: short stacking energy: -104.143 Base-Backbone interact. energy: -0.750 local terms energy: -123.876502 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -22.492 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: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -357.643808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.643808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.643808 (E_RNA) where: Base-Base interactions energy: -238.566 where: short stacking energy: -96.161 Base-Backbone interact. energy: -0.099 local terms energy: -118.978778 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -288.397791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.397791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.397791 (E_RNA) where: Base-Base interactions energy: -179.752 where: short stacking energy: -81.934 Base-Backbone interact. energy: -1.273 local terms energy: -107.373529 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -10.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -241.873913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.873913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.873913 (E_RNA) where: Base-Base interactions energy: -141.517 where: short stacking energy: -70.350 Base-Backbone interact. energy: -1.326 local terms energy: -99.030891 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -11.299 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: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -225.447501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.447501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.447501 (E_RNA) where: Base-Base interactions energy: -122.021 where: short stacking energy: -59.422 Base-Backbone interact. energy: -1.742 local terms energy: -101.684700 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -9.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -138.016103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.016103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.016103 (E_RNA) where: Base-Base interactions energy: -51.856 where: short stacking energy: -46.481 Base-Backbone interact. energy: 0.510 local terms energy: -86.670474 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -510.640590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.640590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.640590 (E_RNA) where: Base-Base interactions energy: -362.130 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.779 local terms energy: -147.797956 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -493.085086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.085086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.085086 (E_RNA) where: Base-Base interactions energy: -342.286 where: short stacking energy: -133.504 Base-Backbone interact. energy: -1.675 local terms energy: -149.124124 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -471.830077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.830077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.830077 (E_RNA) where: Base-Base interactions energy: -325.975 where: short stacking energy: -122.264 Base-Backbone interact. energy: -1.838 local terms energy: -144.017565 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -384.735401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.735401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.735401 (E_RNA) where: Base-Base interactions energy: -247.329 where: short stacking energy: -106.327 Base-Backbone interact. energy: -0.413 local terms energy: -137.754231 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -21.641 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: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -401.180697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.180697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.180697 (E_RNA) where: Base-Base interactions energy: -267.021 where: short stacking energy: -124.338 Base-Backbone interact. energy: -0.071 local terms energy: -134.088255 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -30.041 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: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -329.991041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.991041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.991041 (E_RNA) where: Base-Base interactions energy: -217.689 where: short stacking energy: -96.793 Base-Backbone interact. energy: 0.230 local terms energy: -115.442080 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.910 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -333.864085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.864085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.864085 (E_RNA) where: Base-Base interactions energy: -224.257 where: short stacking energy: -100.831 Base-Backbone interact. energy: -0.171 local terms energy: -109.435602 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -26.900 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: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -224.314556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.314556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.314556 (E_RNA) where: Base-Base interactions energy: -137.671 where: short stacking energy: -67.785 Base-Backbone interact. energy: -1.765 local terms energy: -84.879361 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -4.127 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: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -211.034402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.034402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.034402 (E_RNA) where: Base-Base interactions energy: -115.899 where: short stacking energy: -57.636 Base-Backbone interact. energy: 2.525 local terms energy: -97.660838 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -138.698668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.698668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.698668 (E_RNA) where: Base-Base interactions energy: -57.049 where: short stacking energy: -30.364 Base-Backbone interact. energy: 1.075 local terms energy: -82.724990 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: 5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -505.205639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.205639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.205639 (E_RNA) where: Base-Base interactions energy: -359.611 where: short stacking energy: -145.830 Base-Backbone interact. energy: -1.526 local terms energy: -144.068498 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -40.623 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -504.317267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.317267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.317267 (E_RNA) where: Base-Base interactions energy: -360.078 where: short stacking energy: -146.735 Base-Backbone interact. energy: -0.684 local terms energy: -143.812400 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -465.314681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.314681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.314681 (E_RNA) where: Base-Base interactions energy: -322.848 where: short stacking energy: -133.721 Base-Backbone interact. energy: -1.908 local terms energy: -140.558222 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -399.022422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.022422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.022422 (E_RNA) where: Base-Base interactions energy: -261.648 where: short stacking energy: -111.683 Base-Backbone interact. energy: -1.362 local terms energy: -136.012229 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -375.145753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.145753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.145753 (E_RNA) where: Base-Base interactions energy: -240.914 where: short stacking energy: -101.713 Base-Backbone interact. energy: 0.194 local terms energy: -134.425891 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -332.137346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.137346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.137346 (E_RNA) where: Base-Base interactions energy: -208.565 where: short stacking energy: -94.625 Base-Backbone interact. energy: -1.767 local terms energy: -122.928129 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -341.482362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.482362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.482362 (E_RNA) where: Base-Base interactions energy: -223.351 where: short stacking energy: -95.918 Base-Backbone interact. energy: -0.481 local terms energy: -117.649904 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -20.052 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: 172 Temperature: 1.250000 Total energy: -248.270673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.270673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.270673 (E_RNA) where: Base-Base interactions energy: -148.750 where: short stacking energy: -62.692 Base-Backbone interact. energy: 1.036 local terms energy: -100.555952 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -3.403 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: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -211.103786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.103786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.103786 (E_RNA) where: Base-Base interactions energy: -125.621 where: short stacking energy: -63.612 Base-Backbone interact. energy: 0.197 local terms energy: -85.679556 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -124.266844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.266844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.266844 (E_RNA) where: Base-Base interactions energy: -44.479 where: short stacking energy: -39.901 Base-Backbone interact. energy: -0.536 local terms energy: -79.251904 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: 1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -507.187589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.187589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.187589 (E_RNA) where: Base-Base interactions energy: -360.398 where: short stacking energy: -137.835 Base-Backbone interact. energy: -0.274 local terms energy: -146.515771 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -457.921395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.921395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.921395 (E_RNA) where: Base-Base interactions energy: -320.795 where: short stacking energy: -124.463 Base-Backbone interact. energy: 0.954 local terms energy: -138.080412 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -476.046140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.046140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.046140 (E_RNA) where: Base-Base interactions energy: -329.282 where: short stacking energy: -127.773 Base-Backbone interact. energy: -0.436 local terms energy: -146.327561 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -419.079381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.079381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.079381 (E_RNA) where: Base-Base interactions energy: -279.454 where: short stacking energy: -117.397 Base-Backbone interact. energy: -0.455 local terms energy: -139.925739 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -382.311700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.311700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.311700 (E_RNA) where: Base-Base interactions energy: -263.741 where: short stacking energy: -119.161 Base-Backbone interact. energy: -1.936 local terms energy: -116.908502 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -336.333117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.333117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.333117 (E_RNA) where: Base-Base interactions energy: -225.322 where: short stacking energy: -95.186 Base-Backbone interact. energy: -0.254 local terms energy: -110.757391 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -327.902242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.902242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.902242 (E_RNA) where: Base-Base interactions energy: -203.949 where: short stacking energy: -100.142 Base-Backbone interact. energy: -0.105 local terms energy: -124.168073 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -221.623853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.623853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.623853 (E_RNA) where: Base-Base interactions energy: -127.692 where: short stacking energy: -69.683 Base-Backbone interact. energy: 1.730 local terms energy: -95.662239 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -257.578177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.578177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.578177 (E_RNA) where: Base-Base interactions energy: -156.213 where: short stacking energy: -84.229 Base-Backbone interact. energy: -2.675 local terms energy: -98.690314 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -137.078303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.078303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.078303 (E_RNA) where: Base-Base interactions energy: -57.189 where: short stacking energy: -34.127 Base-Backbone interact. energy: -1.952 local terms energy: -78.179267 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: 0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -502.029970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.029970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.029970 (E_RNA) where: Base-Base interactions energy: -349.754 where: short stacking energy: -132.749 Base-Backbone interact. energy: -1.195 local terms energy: -151.080277 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -452.588697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.588697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.588697 (E_RNA) where: Base-Base interactions energy: -311.456 where: short stacking energy: -118.951 Base-Backbone interact. energy: 0.372 local terms energy: -141.505079 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -29.256 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: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -446.197128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.197128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.197128 (E_RNA) where: Base-Base interactions energy: -302.097 where: short stacking energy: -137.254 Base-Backbone interact. energy: -0.527 local terms energy: -143.573147 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -40.704 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: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -479.508915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.508915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.508915 (E_RNA) where: Base-Base interactions energy: -345.764 where: short stacking energy: -138.922 Base-Backbone interact. energy: 0.924 local terms energy: -136.077054 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -383.752862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.752862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.752862 (E_RNA) where: Base-Base interactions energy: -240.886 where: short stacking energy: -113.847 Base-Backbone interact. energy: -0.193 local terms energy: -143.791199 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -350.352168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.352168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.352168 (E_RNA) where: Base-Base interactions energy: -220.297 where: short stacking energy: -101.674 Base-Backbone interact. energy: 0.739 local terms energy: -130.794851 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -351.185406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.185406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.185406 (E_RNA) where: Base-Base interactions energy: -226.159 where: short stacking energy: -103.216 Base-Backbone interact. energy: -0.492 local terms energy: -124.534571 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -268.658103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.658103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.658103 (E_RNA) where: Base-Base interactions energy: -154.497 where: short stacking energy: -72.504 Base-Backbone interact. energy: 1.469 local terms energy: -115.629777 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -17.195 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: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -223.176574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.176574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.176574 (E_RNA) where: Base-Base interactions energy: -133.699 where: short stacking energy: -56.559 Base-Backbone interact. energy: -0.559 local terms energy: -88.918418 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -142.869384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.869384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.869384 (E_RNA) where: Base-Base interactions energy: -58.488 where: short stacking energy: -35.301 Base-Backbone interact. energy: -0.535 local terms energy: -83.984061 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: 0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -501.227252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.227252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.227252 (E_RNA) where: Base-Base interactions energy: -359.626 where: short stacking energy: -136.548 Base-Backbone interact. energy: -1.069 local terms energy: -140.532313 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -37.228 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: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -462.027208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.027208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.027208 (E_RNA) where: Base-Base interactions energy: -320.312 where: short stacking energy: -127.397 Base-Backbone interact. energy: -0.396 local terms energy: -141.318565 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -440.193441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.193441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.193441 (E_RNA) where: Base-Base interactions energy: -301.170 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.075 local terms energy: -138.948508 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -38.452 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -486.195685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.195685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.195685 (E_RNA) where: Base-Base interactions energy: -351.278 where: short stacking energy: -138.613 Base-Backbone interact. energy: -0.172 local terms energy: -135.523677 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -364.099427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.099427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.099427 (E_RNA) where: Base-Base interactions energy: -240.335 where: short stacking energy: -106.628 Base-Backbone interact. energy: -0.016 local terms energy: -123.748900 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -369.381778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.381778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.381778 (E_RNA) where: Base-Base interactions energy: -249.904 where: short stacking energy: -102.942 Base-Backbone interact. energy: -0.397 local terms energy: -119.081481 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -326.339749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.339749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.339749 (E_RNA) where: Base-Base interactions energy: -219.766 where: short stacking energy: -96.892 Base-Backbone interact. energy: 0.259 local terms energy: -106.833496 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -260.587555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.587555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.587555 (E_RNA) where: Base-Base interactions energy: -156.493 where: short stacking energy: -76.156 Base-Backbone interact. energy: -1.434 local terms energy: -102.660807 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -209.176975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.176975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.176975 (E_RNA) where: Base-Base interactions energy: -119.619 where: short stacking energy: -56.845 Base-Backbone interact. energy: -1.028 local terms energy: -88.529846 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -14.024 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: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -151.713381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.713381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.713381 (E_RNA) where: Base-Base interactions energy: -66.441 where: short stacking energy: -41.437 Base-Backbone interact. energy: 0.264 local terms energy: -85.535789 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: 2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -507.746638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.746638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.746638 (E_RNA) where: Base-Base interactions energy: -361.897 where: short stacking energy: -135.012 Base-Backbone interact. energy: 3.510 local terms energy: -149.359402 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -36.377 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: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -463.431999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.431999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.431999 (E_RNA) where: Base-Base interactions energy: -320.340 where: short stacking energy: -127.991 Base-Backbone interact. energy: -0.757 local terms energy: -142.335302 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -494.170016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.170016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.170016 (E_RNA) where: Base-Base interactions energy: -340.494 where: short stacking energy: -139.311 Base-Backbone interact. energy: -0.578 local terms energy: -153.097354 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -419.572072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.572072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.572072 (E_RNA) where: Base-Base interactions energy: -278.893 where: short stacking energy: -137.343 Base-Backbone interact. energy: -0.142 local terms energy: -140.536898 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -397.430925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.430925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.430925 (E_RNA) where: Base-Base interactions energy: -266.297 where: short stacking energy: -116.279 Base-Backbone interact. energy: 0.015 local terms energy: -131.149381 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -375.886596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.886596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.886596 (E_RNA) where: Base-Base interactions energy: -253.203 where: short stacking energy: -101.148 Base-Backbone interact. energy: -0.340 local terms energy: -122.907545 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -24.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -316.714287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.714287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.714287 (E_RNA) where: Base-Base interactions energy: -210.057 where: short stacking energy: -105.393 Base-Backbone interact. energy: -0.417 local terms energy: -106.240860 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -17.339 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: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -285.939870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.939870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.939870 (E_RNA) where: Base-Base interactions energy: -166.960 where: short stacking energy: -98.859 Base-Backbone interact. energy: -1.325 local terms energy: -117.654856 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -21.432 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: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -197.170640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.170640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.170640 (E_RNA) where: Base-Base interactions energy: -107.437 where: short stacking energy: -53.464 Base-Backbone interact. energy: 1.222 local terms energy: -90.956609 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -135.290233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.290233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.290233 (E_RNA) where: Base-Base interactions energy: -50.380 where: short stacking energy: -37.303 Base-Backbone interact. energy: -0.138 local terms energy: -84.772256 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: 1.843 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: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -509.598236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.598236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.598236 (E_RNA) where: Base-Base interactions energy: -365.042 where: short stacking energy: -142.675 Base-Backbone interact. energy: 0.848 local terms energy: -145.403977 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -514.046154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.046154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.046154 (E_RNA) where: Base-Base interactions energy: -355.248 where: short stacking energy: -142.774 Base-Backbone interact. energy: -0.020 local terms energy: -158.811151 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -460.983616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.983616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.983616 (E_RNA) where: Base-Base interactions energy: -317.519 where: short stacking energy: -132.821 Base-Backbone interact. energy: -0.606 local terms energy: -142.859182 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -399.322349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.322349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.322349 (E_RNA) where: Base-Base interactions energy: -264.415 where: short stacking energy: -115.859 Base-Backbone interact. energy: -0.498 local terms energy: -134.408853 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -30.552 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: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -402.381944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.381944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.381944 (E_RNA) where: Base-Base interactions energy: -270.751 where: short stacking energy: -118.038 Base-Backbone interact. energy: -0.595 local terms energy: -132.132487 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -354.159803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.159803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.159803 (E_RNA) where: Base-Base interactions energy: -228.320 where: short stacking energy: -89.666 Base-Backbone interact. energy: 0.347 local terms energy: -126.186261 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -340.712801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.712801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.712801 (E_RNA) where: Base-Base interactions energy: -214.719 where: short stacking energy: -96.285 Base-Backbone interact. energy: 0.739 local terms energy: -126.732572 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -20.741 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: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -277.010687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.010687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.010687 (E_RNA) where: Base-Base interactions energy: -164.019 where: short stacking energy: -72.890 Base-Backbone interact. energy: 0.077 local terms energy: -113.069292 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -216.246060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.246060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.246060 (E_RNA) where: Base-Base interactions energy: -120.419 where: short stacking energy: -49.785 Base-Backbone interact. energy: -0.525 local terms energy: -95.302095 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -130.658838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.658838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.658838 (E_RNA) where: Base-Base interactions energy: -44.103 where: short stacking energy: -40.660 Base-Backbone interact. energy: -0.380 local terms energy: -87.008864 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -514.746710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.746710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.746710 (E_RNA) where: Base-Base interactions energy: -357.167 where: short stacking energy: -150.924 Base-Backbone interact. energy: -2.949 local terms energy: -154.630440 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -45.282 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: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -492.876726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.876726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.876726 (E_RNA) where: Base-Base interactions energy: -344.988 where: short stacking energy: -130.047 Base-Backbone interact. energy: -0.398 local terms energy: -147.490677 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -33.791 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: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -417.563165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.563165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.563165 (E_RNA) where: Base-Base interactions energy: -277.482 where: short stacking energy: -128.333 Base-Backbone interact. energy: -0.511 local terms energy: -139.570587 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -442.284789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.284789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.284789 (E_RNA) where: Base-Base interactions energy: -307.169 where: short stacking energy: -129.793 Base-Backbone interact. energy: 0.483 local terms energy: -135.598451 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -394.085332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.085332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.085332 (E_RNA) where: Base-Base interactions energy: -268.156 where: short stacking energy: -120.340 Base-Backbone interact. energy: -0.667 local terms energy: -125.262144 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -30.423 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: 178 Temperature: 1.150000 Total energy: -398.570877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.570877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.570877 (E_RNA) where: Base-Base interactions energy: -275.358 where: short stacking energy: -117.364 Base-Backbone interact. energy: -0.197 local terms energy: -123.016063 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -323.164441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.164441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.164441 (E_RNA) where: Base-Base interactions energy: -213.988 where: short stacking energy: -101.078 Base-Backbone interact. energy: -0.826 local terms energy: -108.350213 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -18.551 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: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -305.846134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.846134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.846134 (E_RNA) where: Base-Base interactions energy: -197.504 where: short stacking energy: -87.793 Base-Backbone interact. energy: 0.514 local terms energy: -108.855782 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -198.721673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.721673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.721673 (E_RNA) where: Base-Base interactions energy: -101.554 where: short stacking energy: -55.257 Base-Backbone interact. energy: 1.774 local terms energy: -98.941465 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -130.502096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.502096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.502096 (E_RNA) where: Base-Base interactions energy: -51.036 where: short stacking energy: -30.306 Base-Backbone interact. energy: 0.743 local terms energy: -80.209064 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: 5.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -519.006313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.006313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.006313 (E_RNA) where: Base-Base interactions energy: -367.524 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.885 local terms energy: -150.596889 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -43.589 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -492.822045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.822045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.822045 (E_RNA) where: Base-Base interactions energy: -350.480 where: short stacking energy: -137.559 Base-Backbone interact. energy: -2.449 local terms energy: -139.893119 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -405.613675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.613675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.613675 (E_RNA) where: Base-Base interactions energy: -269.755 where: short stacking energy: -113.862 Base-Backbone interact. energy: -1.384 local terms energy: -134.582055 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -446.326080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.326080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.326080 (E_RNA) where: Base-Base interactions energy: -307.362 where: short stacking energy: -124.017 Base-Backbone interact. energy: -3.041 local terms energy: -136.690359 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -392.773005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.773005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.773005 (E_RNA) where: Base-Base interactions energy: -267.781 where: short stacking energy: -122.519 Base-Backbone interact. energy: -0.364 local terms energy: -124.628619 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -389.217262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.217262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.217262 (E_RNA) where: Base-Base interactions energy: -265.219 where: short stacking energy: -109.820 Base-Backbone interact. energy: 0.221 local terms energy: -124.219028 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -307.694898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.694898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.694898 (E_RNA) where: Base-Base interactions energy: -197.637 where: short stacking energy: -91.108 Base-Backbone interact. energy: 2.141 local terms energy: -112.198852 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -303.329118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.329118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.329118 (E_RNA) where: Base-Base interactions energy: -187.702 where: short stacking energy: -77.575 Base-Backbone interact. energy: -0.850 local terms energy: -114.777129 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -179.145532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.145532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.145532 (E_RNA) where: Base-Base interactions energy: -88.704 where: short stacking energy: -49.311 Base-Backbone interact. energy: -0.647 local terms energy: -89.794527 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -4.907 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: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -136.612631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.612631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.612631 (E_RNA) where: Base-Base interactions energy: -54.381 where: short stacking energy: -48.975 Base-Backbone interact. energy: 0.395 local terms energy: -82.626040 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -5.221 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: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -521.533214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.533214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.533214 (E_RNA) where: Base-Base interactions energy: -375.947 where: short stacking energy: -150.054 Base-Backbone interact. energy: -0.396 local terms energy: -145.189544 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -491.611336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.611336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.611336 (E_RNA) where: Base-Base interactions energy: -352.876 where: short stacking energy: -135.559 Base-Backbone interact. energy: 1.697 local terms energy: -140.431975 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -445.346417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.346417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.346417 (E_RNA) where: Base-Base interactions energy: -312.989 where: short stacking energy: -129.512 Base-Backbone interact. energy: -1.547 local terms energy: -130.810222 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -412.040276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.040276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.040276 (E_RNA) where: Base-Base interactions energy: -274.563 where: short stacking energy: -118.051 Base-Backbone interact. energy: 0.371 local terms energy: -139.220831 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -430.562736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.562736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.562736 (E_RNA) where: Base-Base interactions energy: -282.483 where: short stacking energy: -135.334 Base-Backbone interact. energy: -0.496 local terms energy: -147.583762 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -378.323136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.323136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.323136 (E_RNA) where: Base-Base interactions energy: -254.346 where: short stacking energy: -116.190 Base-Backbone interact. energy: -0.119 local terms energy: -123.857702 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -321.905604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.905604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.905604 (E_RNA) where: Base-Base interactions energy: -202.589 where: short stacking energy: -88.564 Base-Backbone interact. energy: -0.663 local terms energy: -118.653108 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -346.161735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.161735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.161735 (E_RNA) where: Base-Base interactions energy: -246.550 where: short stacking energy: -106.953 Base-Backbone interact. energy: -0.816 local terms energy: -98.796372 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -184.740036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.740036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.740036 (E_RNA) where: Base-Base interactions energy: -95.179 where: short stacking energy: -58.193 Base-Backbone interact. energy: 0.145 local terms energy: -89.705740 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -142.999996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.999996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.999996 (E_RNA) where: Base-Base interactions energy: -57.278 where: short stacking energy: -48.839 Base-Backbone interact. energy: -0.551 local terms energy: -85.171293 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -4.296 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: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -512.512647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.512647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.512647 (E_RNA) where: Base-Base interactions energy: -355.561 where: short stacking energy: -144.317 Base-Backbone interact. energy: -0.944 local terms energy: -156.007792 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -495.923433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.923433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.923433 (E_RNA) where: Base-Base interactions energy: -346.674 where: short stacking energy: -142.222 Base-Backbone interact. energy: 0.739 local terms energy: -149.987693 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -37.935 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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -439.925971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.925971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.925971 (E_RNA) where: Base-Base interactions energy: -298.516 where: short stacking energy: -127.027 Base-Backbone interact. energy: 1.168 local terms energy: -142.578327 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -431.047373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.047373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.047373 (E_RNA) where: Base-Base interactions energy: -292.907 where: short stacking energy: -133.868 Base-Backbone interact. energy: -1.686 local terms energy: -136.454230 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -375.481449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.481449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.481449 (E_RNA) where: Base-Base interactions energy: -242.580 where: short stacking energy: -109.978 Base-Backbone interact. energy: -0.368 local terms energy: -132.563812 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -374.082365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.082365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.082365 (E_RNA) where: Base-Base interactions energy: -244.414 where: short stacking energy: -118.297 Base-Backbone interact. energy: 0.193 local terms energy: -129.861225 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -306.577353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.577353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.577353 (E_RNA) where: Base-Base interactions energy: -192.153 where: short stacking energy: -93.407 Base-Backbone interact. energy: -0.375 local terms energy: -114.049588 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -365.116612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.116612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.116612 (E_RNA) where: Base-Base interactions energy: -231.104 where: short stacking energy: -103.539 Base-Backbone interact. energy: -0.020 local terms energy: -133.992945 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -27.463 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: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -137.536158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.536158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.536158 (E_RNA) where: Base-Base interactions energy: -76.560 where: short stacking energy: -35.741 Base-Backbone interact. energy: 1.071 local terms energy: -62.146972 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: 13.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -127.538087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.538087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.538087 (E_RNA) where: Base-Base interactions energy: -49.301 where: short stacking energy: -37.890 Base-Backbone interact. energy: 0.208 local terms energy: -78.444715 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: 2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -517.504301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.504301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.504301 (E_RNA) where: Base-Base interactions energy: -360.739 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.507 local terms energy: -156.258588 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -500.727343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.727343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.727343 (E_RNA) where: Base-Base interactions energy: -356.466 where: short stacking energy: -140.420 Base-Backbone interact. energy: 0.222 local terms energy: -144.483701 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -40.902 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: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -464.334870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.334870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.334870 (E_RNA) where: Base-Base interactions energy: -312.253 where: short stacking energy: -142.211 Base-Backbone interact. energy: 0.118 local terms energy: -152.199860 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -452.601161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.601161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.601161 (E_RNA) where: Base-Base interactions energy: -315.539 where: short stacking energy: -120.845 Base-Backbone interact. energy: -0.823 local terms energy: -136.238755 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -385.978903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.978903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.978903 (E_RNA) where: Base-Base interactions energy: -246.078 where: short stacking energy: -121.172 Base-Backbone interact. energy: -0.002 local terms energy: -139.899268 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -324.763314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.763314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.763314 (E_RNA) where: Base-Base interactions energy: -212.570 where: short stacking energy: -94.431 Base-Backbone interact. energy: -0.843 local terms energy: -111.350046 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -13.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -350.878838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.878838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.878838 (E_RNA) where: Base-Base interactions energy: -234.013 where: short stacking energy: -114.574 Base-Backbone interact. energy: 0.232 local terms energy: -117.502028 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -302.828884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.828884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.828884 (E_RNA) where: Base-Base interactions energy: -192.108 where: short stacking energy: -92.614 Base-Backbone interact. energy: -0.326 local terms energy: -110.394095 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -17.144 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: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -159.868846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.868846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.868846 (E_RNA) where: Base-Base interactions energy: -72.690 where: short stacking energy: -51.171 Base-Backbone interact. energy: 1.122 local terms energy: -88.300605 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -125.240423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.240423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.240423 (E_RNA) where: Base-Base interactions energy: -42.733 where: short stacking energy: -41.982 Base-Backbone interact. energy: -0.308 local terms energy: -82.347181 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: 1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -526.985041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.985041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.985041 (E_RNA) where: Base-Base interactions energy: -362.362 where: short stacking energy: -146.034 Base-Backbone interact. energy: -1.046 local terms energy: -163.577184 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -43.949 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: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -507.622090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.622090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.622090 (E_RNA) where: Base-Base interactions energy: -360.966 where: short stacking energy: -133.807 Base-Backbone interact. energy: -1.217 local terms energy: -145.438699 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -440.786499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.786499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.786499 (E_RNA) where: Base-Base interactions energy: -290.244 where: short stacking energy: -130.537 Base-Backbone interact. energy: -0.413 local terms energy: -150.129759 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -458.282975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.282975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.282975 (E_RNA) where: Base-Base interactions energy: -328.712 where: short stacking energy: -137.237 Base-Backbone interact. energy: 0.337 local terms energy: -129.907445 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -376.383216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.383216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.383216 (E_RNA) where: Base-Base interactions energy: -244.644 where: short stacking energy: -108.220 Base-Backbone interact. energy: -0.206 local terms energy: -131.533230 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -344.434559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.434559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.434559 (E_RNA) where: Base-Base interactions energy: -237.479 where: short stacking energy: -113.101 Base-Backbone interact. energy: -0.159 local terms energy: -106.795790 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -337.200912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.200912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.200912 (E_RNA) where: Base-Base interactions energy: -225.410 where: short stacking energy: -108.860 Base-Backbone interact. energy: -0.326 local terms energy: -112.316710 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -315.295969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.295969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.295969 (E_RNA) where: Base-Base interactions energy: -197.494 where: short stacking energy: -93.253 Base-Backbone interact. energy: -0.669 local terms energy: -117.133427 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -204.524318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.524318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.524318 (E_RNA) where: Base-Base interactions energy: -116.394 where: short stacking energy: -53.019 Base-Backbone interact. energy: -0.907 local terms energy: -87.223114 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -150.558461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.558461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.558461 (E_RNA) where: Base-Base interactions energy: -63.013 where: short stacking energy: -42.555 Base-Backbone interact. energy: 0.479 local terms energy: -88.023696 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: 1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -519.526322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.526322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.526322 (E_RNA) where: Base-Base interactions energy: -355.186 where: short stacking energy: -136.899 Base-Backbone interact. energy: -0.119 local terms energy: -164.221391 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -503.377007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.377007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.377007 (E_RNA) where: Base-Base interactions energy: -357.537 where: short stacking energy: -136.636 Base-Backbone interact. energy: 0.618 local terms energy: -146.458144 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -467.780018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.780018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.780018 (E_RNA) where: Base-Base interactions energy: -325.152 where: short stacking energy: -138.071 Base-Backbone interact. energy: -0.511 local terms energy: -142.467970 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -446.431733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.431733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.431733 (E_RNA) where: Base-Base interactions energy: -303.556 where: short stacking energy: -136.940 Base-Backbone interact. energy: -0.375 local terms energy: -142.501147 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -376.105069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.105069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.105069 (E_RNA) where: Base-Base interactions energy: -245.068 where: short stacking energy: -106.546 Base-Backbone interact. energy: -0.581 local terms energy: -130.504913 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -17.598 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: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -359.154866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.154866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.154866 (E_RNA) where: Base-Base interactions energy: -245.277 where: short stacking energy: -117.332 Base-Backbone interact. energy: -0.592 local terms energy: -113.286726 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -19.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -314.350703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.350703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.350703 (E_RNA) where: Base-Base interactions energy: -201.878 where: short stacking energy: -87.476 Base-Backbone interact. energy: -0.991 local terms energy: -111.481191 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -317.199529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.199529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.199529 (E_RNA) where: Base-Base interactions energy: -212.808 where: short stacking energy: -98.655 Base-Backbone interact. energy: -1.652 local terms energy: -102.739625 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -22.180 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: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -228.823534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.823534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.823534 (E_RNA) where: Base-Base interactions energy: -111.366 where: short stacking energy: -67.505 Base-Backbone interact. energy: -0.669 local terms energy: -118.276549 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -22.088 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: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -136.866790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.866790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.866790 (E_RNA) where: Base-Base interactions energy: -47.793 where: short stacking energy: -35.274 Base-Backbone interact. energy: -0.573 local terms energy: -88.500031 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: 2.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -520.209321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.209321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.209321 (E_RNA) where: Base-Base interactions energy: -362.013 where: short stacking energy: -143.649 Base-Backbone interact. energy: -0.619 local terms energy: -157.577477 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -498.594675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.594675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.594675 (E_RNA) where: Base-Base interactions energy: -353.559 where: short stacking energy: -139.378 Base-Backbone interact. energy: 1.130 local terms energy: -146.165039 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -467.305669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.305669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.305669 (E_RNA) where: Base-Base interactions energy: -346.377 where: short stacking energy: -136.609 Base-Backbone interact. energy: 1.357 local terms energy: -122.286433 where: bonds (distance) C4'-P energy: -10.171 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -444.689497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.689497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.689497 (E_RNA) where: Base-Base interactions energy: -292.452 where: short stacking energy: -131.566 Base-Backbone interact. energy: -1.186 local terms energy: -151.051228 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -357.463176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.463176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.463176 (E_RNA) where: Base-Base interactions energy: -240.413 where: short stacking energy: -97.075 Base-Backbone interact. energy: -0.647 local terms energy: -116.403592 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -323.961572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.961572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.961572 (E_RNA) where: Base-Base interactions energy: -206.899 where: short stacking energy: -85.315 Base-Backbone interact. energy: -0.040 local terms energy: -117.022539 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -8.828 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: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -318.920169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.920169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.920169 (E_RNA) where: Base-Base interactions energy: -207.553 where: short stacking energy: -88.078 Base-Backbone interact. energy: -1.404 local terms energy: -109.963505 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -325.015583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.015583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.015583 (E_RNA) where: Base-Base interactions energy: -210.073 where: short stacking energy: -95.605 Base-Backbone interact. energy: -0.369 local terms energy: -114.573549 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -218.547752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.547752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.547752 (E_RNA) where: Base-Base interactions energy: -116.714 where: short stacking energy: -66.073 Base-Backbone interact. energy: -0.250 local terms energy: -101.583361 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -137.173156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.173156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.173156 (E_RNA) where: Base-Base interactions energy: -60.543 where: short stacking energy: -39.936 Base-Backbone interact. energy: 0.989 local terms energy: -77.619497 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: 5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -513.436926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.436926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.436926 (E_RNA) where: Base-Base interactions energy: -363.140 where: short stacking energy: -142.215 Base-Backbone interact. energy: 0.189 local terms energy: -150.486024 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -509.540778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.540778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.540778 (E_RNA) where: Base-Base interactions energy: -359.983 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.225 local terms energy: -149.333096 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -41.693 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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -469.982635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.982635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.982635 (E_RNA) where: Base-Base interactions energy: -325.020 where: short stacking energy: -126.442 Base-Backbone interact. energy: -3.235 local terms energy: -141.727948 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -26.508 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: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -433.846110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.846110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.846110 (E_RNA) where: Base-Base interactions energy: -292.265 where: short stacking energy: -132.141 Base-Backbone interact. energy: -0.525 local terms energy: -141.056256 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -363.881710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.881710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.881710 (E_RNA) where: Base-Base interactions energy: -237.972 where: short stacking energy: -97.949 Base-Backbone interact. energy: 2.736 local terms energy: -128.645087 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -364.570523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.570523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.570523 (E_RNA) where: Base-Base interactions energy: -241.718 where: short stacking energy: -93.948 Base-Backbone interact. energy: -0.528 local terms energy: -122.324143 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -318.830777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.830777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.830777 (E_RNA) where: Base-Base interactions energy: -211.105 where: short stacking energy: -81.597 Base-Backbone interact. energy: 2.703 local terms energy: -110.428652 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -17.324 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: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -331.463338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.463338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.463338 (E_RNA) where: Base-Base interactions energy: -221.311 where: short stacking energy: -95.730 Base-Backbone interact. energy: 1.217 local terms energy: -111.369656 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -207.261096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.261096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.261096 (E_RNA) where: Base-Base interactions energy: -119.669 where: short stacking energy: -64.640 Base-Backbone interact. energy: -1.616 local terms energy: -85.976131 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -5.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -123.321921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.321921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.321921 (E_RNA) where: Base-Base interactions energy: -41.182 where: short stacking energy: -40.807 Base-Backbone interact. energy: 0.100 local terms energy: -82.239435 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: 3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -505.439101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.439101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.439101 (E_RNA) where: Base-Base interactions energy: -360.327 where: short stacking energy: -136.649 Base-Backbone interact. energy: 1.156 local terms energy: -146.330306 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -476.232317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.232317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.232317 (E_RNA) where: Base-Base interactions energy: -319.800 where: short stacking energy: -133.494 Base-Backbone interact. energy: -2.110 local terms energy: -154.322470 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -510.929870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.929870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.929870 (E_RNA) where: Base-Base interactions energy: -357.244 where: short stacking energy: -144.297 Base-Backbone interact. energy: -0.687 local terms energy: -153.116341 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -385.425643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.425643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.425643 (E_RNA) where: Base-Base interactions energy: -245.861 where: short stacking energy: -117.378 Base-Backbone interact. energy: -0.021 local terms energy: -139.543931 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -432.638805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.638805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.638805 (E_RNA) where: Base-Base interactions energy: -304.511 where: short stacking energy: -130.799 Base-Backbone interact. energy: -0.187 local terms energy: -127.940398 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -365.141681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.141681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.141681 (E_RNA) where: Base-Base interactions energy: -235.658 where: short stacking energy: -109.304 Base-Backbone interact. energy: -0.536 local terms energy: -129.115044 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -316.749084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.749084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.749084 (E_RNA) where: Base-Base interactions energy: -205.933 where: short stacking energy: -102.253 Base-Backbone interact. energy: -0.682 local terms energy: -110.133679 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -319.293378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.293378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.293378 (E_RNA) where: Base-Base interactions energy: -205.568 where: short stacking energy: -85.395 Base-Backbone interact. energy: -0.219 local terms energy: -113.506718 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -17.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -220.542124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.542124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.542124 (E_RNA) where: Base-Base interactions energy: -116.351 where: short stacking energy: -60.722 Base-Backbone interact. energy: -1.033 local terms energy: -103.157849 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -134.520804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.520804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.520804 (E_RNA) where: Base-Base interactions energy: -46.079 where: short stacking energy: -25.423 Base-Backbone interact. energy: 0.476 local terms energy: -88.917410 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: 5.899 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: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -505.985994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.985994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.985994 (E_RNA) where: Base-Base interactions energy: -368.145 where: short stacking energy: -137.558 Base-Backbone interact. energy: -0.483 local terms energy: -137.488811 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -492.721888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.721888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.721888 (E_RNA) where: Base-Base interactions energy: -349.769 where: short stacking energy: -137.946 Base-Backbone interact. energy: -0.550 local terms energy: -142.402301 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -520.264557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.264557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.264557 (E_RNA) where: Base-Base interactions energy: -365.788 where: short stacking energy: -151.354 Base-Backbone interact. energy: -0.697 local terms energy: -153.779130 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -391.501205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.501205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.501205 (E_RNA) where: Base-Base interactions energy: -253.590 where: short stacking energy: -119.846 Base-Backbone interact. energy: -0.073 local terms energy: -137.904831 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -434.522676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.522676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.522676 (E_RNA) where: Base-Base interactions energy: -303.213 where: short stacking energy: -127.815 Base-Backbone interact. energy: -0.006 local terms energy: -131.303175 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -366.175450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.175450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.175450 (E_RNA) where: Base-Base interactions energy: -242.268 where: short stacking energy: -97.422 Base-Backbone interact. energy: -0.128 local terms energy: -125.933585 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -341.557939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.557939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.557939 (E_RNA) where: Base-Base interactions energy: -224.994 where: short stacking energy: -99.190 Base-Backbone interact. energy: 0.572 local terms energy: -117.136036 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -307.710250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.710250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.710250 (E_RNA) where: Base-Base interactions energy: -207.141 where: short stacking energy: -84.374 Base-Backbone interact. energy: 0.561 local terms energy: -101.130320 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -229.435308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.435308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.435308 (E_RNA) where: Base-Base interactions energy: -130.443 where: short stacking energy: -77.998 Base-Backbone interact. energy: -0.884 local terms energy: -98.107640 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -134.504851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.504851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.504851 (E_RNA) where: Base-Base interactions energy: -46.421 where: short stacking energy: -41.132 Base-Backbone interact. energy: -0.685 local terms energy: -87.399152 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -505.433522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.433522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.433522 (E_RNA) where: Base-Base interactions energy: -357.222 where: short stacking energy: -136.105 Base-Backbone interact. energy: 1.016 local terms energy: -149.227638 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -35.190 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: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -507.243876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.243876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.243876 (E_RNA) where: Base-Base interactions energy: -350.876 where: short stacking energy: -145.549 Base-Backbone interact. energy: -0.460 local terms energy: -156.266932 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -512.078635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.078635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.078635 (E_RNA) where: Base-Base interactions energy: -348.919 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.171 local terms energy: -162.988719 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -445.553878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.553878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.553878 (E_RNA) where: Base-Base interactions energy: -298.559 where: short stacking energy: -122.909 Base-Backbone interact. energy: -0.140 local terms energy: -146.855457 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -375.342552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.342552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.342552 (E_RNA) where: Base-Base interactions energy: -249.790 where: short stacking energy: -116.564 Base-Backbone interact. energy: 0.811 local terms energy: -126.363470 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -365.111738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.111738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.111738 (E_RNA) where: Base-Base interactions energy: -235.438 where: short stacking energy: -93.979 Base-Backbone interact. energy: -0.232 local terms energy: -131.698978 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -336.923504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.923504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.923504 (E_RNA) where: Base-Base interactions energy: -216.083 where: short stacking energy: -89.927 Base-Backbone interact. energy: -0.792 local terms energy: -120.957285 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -295.764017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.764017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.764017 (E_RNA) where: Base-Base interactions energy: -191.481 where: short stacking energy: -90.597 Base-Backbone interact. energy: -0.625 local terms energy: -103.657627 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -10.983 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: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -246.061610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.061610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.061610 (E_RNA) where: Base-Base interactions energy: -140.435 where: short stacking energy: -75.466 Base-Backbone interact. energy: 0.870 local terms energy: -106.496612 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -13.608 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: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -139.835809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.835809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.835809 (E_RNA) where: Base-Base interactions energy: -50.181 where: short stacking energy: -41.684 Base-Backbone interact. energy: -0.670 local terms energy: -88.984697 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: 2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -503.191929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.191929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.191929 (E_RNA) where: Base-Base interactions energy: -356.742 where: short stacking energy: -141.813 Base-Backbone interact. energy: -0.612 local terms energy: -145.837981 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -498.585494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.585494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.585494 (E_RNA) where: Base-Base interactions energy: -359.875 where: short stacking energy: -140.303 Base-Backbone interact. energy: -0.643 local terms energy: -138.067221 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -502.068397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.068397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.068397 (E_RNA) where: Base-Base interactions energy: -345.140 where: short stacking energy: -139.096 Base-Backbone interact. energy: -0.114 local terms energy: -156.813908 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -43.508 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: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -423.632051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.632051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.632051 (E_RNA) where: Base-Base interactions energy: -279.281 where: short stacking energy: -108.105 Base-Backbone interact. energy: -0.426 local terms energy: -143.925236 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -33.238 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: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -346.667556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.667556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.667556 (E_RNA) where: Base-Base interactions energy: -231.851 where: short stacking energy: -100.226 Base-Backbone interact. energy: -0.281 local terms energy: -114.536100 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -19.581 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: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -364.802110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.802110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.802110 (E_RNA) where: Base-Base interactions energy: -247.047 where: short stacking energy: -106.152 Base-Backbone interact. energy: -0.562 local terms energy: -117.193439 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -26.074 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: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -315.074466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.074466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.074466 (E_RNA) where: Base-Base interactions energy: -204.854 where: short stacking energy: -93.187 Base-Backbone interact. energy: -0.333 local terms energy: -109.887533 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -19.846 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: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -298.074622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.074622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.074622 (E_RNA) where: Base-Base interactions energy: -199.507 where: short stacking energy: -82.881 Base-Backbone interact. energy: -0.271 local terms energy: -98.296537 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -235.540523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.540523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.540523 (E_RNA) where: Base-Base interactions energy: -133.578 where: short stacking energy: -67.002 Base-Backbone interact. energy: -0.253 local terms energy: -101.709543 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -8.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -146.073965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.073965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.073965 (E_RNA) where: Base-Base interactions energy: -55.650 where: short stacking energy: -41.876 Base-Backbone interact. energy: 1.499 local terms energy: -91.923572 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -507.590758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.590758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.590758 (E_RNA) where: Base-Base interactions energy: -355.670 where: short stacking energy: -136.864 Base-Backbone interact. energy: -1.259 local terms energy: -150.662396 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -503.872144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.872144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.872144 (E_RNA) where: Base-Base interactions energy: -354.704 where: short stacking energy: -147.871 Base-Backbone interact. energy: 1.180 local terms energy: -150.348337 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -497.078075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.078075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.078075 (E_RNA) where: Base-Base interactions energy: -346.465 where: short stacking energy: -132.912 Base-Backbone interact. energy: 0.400 local terms energy: -151.779379 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -425.820840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.820840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.820840 (E_RNA) where: Base-Base interactions energy: -294.532 where: short stacking energy: -124.888 Base-Backbone interact. energy: -1.283 local terms energy: -130.006507 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -377.924316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.924316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.924316 (E_RNA) where: Base-Base interactions energy: -232.694 where: short stacking energy: -113.782 Base-Backbone interact. energy: -0.615 local terms energy: -145.926509 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -356.778202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.778202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.778202 (E_RNA) where: Base-Base interactions energy: -233.738 where: short stacking energy: -101.472 Base-Backbone interact. energy: -1.161 local terms energy: -123.029115 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -360.840322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.840322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.840322 (E_RNA) where: Base-Base interactions energy: -243.481 where: short stacking energy: -91.496 Base-Backbone interact. energy: -0.457 local terms energy: -116.902047 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -310.784048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.784048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.784048 (E_RNA) where: Base-Base interactions energy: -193.082 where: short stacking energy: -80.932 Base-Backbone interact. energy: -1.879 local terms energy: -115.822832 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -237.106123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.106123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.106123 (E_RNA) where: Base-Base interactions energy: -130.248 where: short stacking energy: -61.491 Base-Backbone interact. energy: -0.444 local terms energy: -106.414140 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -14.155 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -130.349126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.349126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.349126 (E_RNA) where: Base-Base interactions energy: -43.898 where: short stacking energy: -26.142 Base-Backbone interact. energy: -0.284 local terms energy: -86.167244 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: 7.637 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: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -502.115478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.115478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.115478 (E_RNA) where: Base-Base interactions energy: -347.582 where: short stacking energy: -149.467 Base-Backbone interact. energy: -0.010 local terms energy: -154.523852 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -494.485958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.485958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.485958 (E_RNA) where: Base-Base interactions energy: -342.483 where: short stacking energy: -129.421 Base-Backbone interact. energy: -1.656 local terms energy: -150.347025 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -495.019335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.019335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.019335 (E_RNA) where: Base-Base interactions energy: -341.904 where: short stacking energy: -132.451 Base-Backbone interact. energy: 1.087 local terms energy: -154.481482 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -435.164354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.164354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.164354 (E_RNA) where: Base-Base interactions energy: -287.273 where: short stacking energy: -125.121 Base-Backbone interact. energy: -0.964 local terms energy: -146.927523 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -38.424 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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -325.776794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.776794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.776794 (E_RNA) where: Base-Base interactions energy: -195.650 where: short stacking energy: -89.267 Base-Backbone interact. energy: -0.454 local terms energy: -129.672993 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -21.011 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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -359.888591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.888591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.888591 (E_RNA) where: Base-Base interactions energy: -238.714 where: short stacking energy: -107.277 Base-Backbone interact. energy: -1.023 local terms energy: -120.152425 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -25.439 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -326.969498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.969498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.969498 (E_RNA) where: Base-Base interactions energy: -218.378 where: short stacking energy: -91.214 Base-Backbone interact. energy: 0.204 local terms energy: -108.796271 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -14.261 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: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -331.741727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.741727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.741727 (E_RNA) where: Base-Base interactions energy: -214.172 where: short stacking energy: -94.685 Base-Backbone interact. energy: 0.055 local terms energy: -117.624693 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -227.276663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.276663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.276663 (E_RNA) where: Base-Base interactions energy: -134.704 where: short stacking energy: -75.871 Base-Backbone interact. energy: 0.472 local terms energy: -93.044086 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -141.946551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.946551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.946551 (E_RNA) where: Base-Base interactions energy: -56.682 where: short stacking energy: -28.773 Base-Backbone interact. energy: -0.633 local terms energy: -84.631333 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: 1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -502.489681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.489681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.489681 (E_RNA) where: Base-Base interactions energy: -348.210 where: short stacking energy: -137.732 Base-Backbone interact. energy: -0.854 local terms energy: -153.426121 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -498.227783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.227783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.227783 (E_RNA) where: Base-Base interactions energy: -352.848 where: short stacking energy: -133.427 Base-Backbone interact. energy: 0.512 local terms energy: -145.891810 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -485.798134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.798134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.798134 (E_RNA) where: Base-Base interactions energy: -341.209 where: short stacking energy: -136.340 Base-Backbone interact. energy: -2.478 local terms energy: -142.110796 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -445.516731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.516731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.516731 (E_RNA) where: Base-Base interactions energy: -303.353 where: short stacking energy: -139.204 Base-Backbone interact. energy: 0.091 local terms energy: -142.254124 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -366.704588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.704588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.704588 (E_RNA) where: Base-Base interactions energy: -245.759 where: short stacking energy: -112.221 Base-Backbone interact. energy: -0.439 local terms energy: -120.506222 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -339.714994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.714994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.714994 (E_RNA) where: Base-Base interactions energy: -221.829 where: short stacking energy: -93.147 Base-Backbone interact. energy: -0.938 local terms energy: -117.517622 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -338.450875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.450875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.450875 (E_RNA) where: Base-Base interactions energy: -240.106 where: short stacking energy: -115.578 Base-Backbone interact. energy: -0.335 local terms energy: -98.063055 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -337.370360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.370360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.370360 (E_RNA) where: Base-Base interactions energy: -229.692 where: short stacking energy: -101.590 Base-Backbone interact. energy: -0.268 local terms energy: -108.475582 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -222.915733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.915733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.915733 (E_RNA) where: Base-Base interactions energy: -133.571 where: short stacking energy: -59.140 Base-Backbone interact. energy: -0.588 local terms energy: -88.766565 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -133.983919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.983919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.983919 (E_RNA) where: Base-Base interactions energy: -51.425 where: short stacking energy: -48.200 Base-Backbone interact. energy: -0.401 local terms energy: -82.157820 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -517.788105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.788105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.788105 (E_RNA) where: Base-Base interactions energy: -356.532 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.525 local terms energy: -160.731204 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -488.058532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.058532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.058532 (E_RNA) where: Base-Base interactions energy: -342.977 where: short stacking energy: -134.102 Base-Backbone interact. energy: -0.040 local terms energy: -145.041365 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -36.072 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: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -473.750770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.750770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.750770 (E_RNA) where: Base-Base interactions energy: -344.595 where: short stacking energy: -131.459 Base-Backbone interact. energy: 1.166 local terms energy: -131.318872 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -438.264710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.264710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.264710 (E_RNA) where: Base-Base interactions energy: -292.024 where: short stacking energy: -133.854 Base-Backbone interact. energy: -0.036 local terms energy: -146.205295 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -39.060 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: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -366.108691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.108691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.108691 (E_RNA) where: Base-Base interactions energy: -241.427 where: short stacking energy: -105.383 Base-Backbone interact. energy: -0.108 local terms energy: -124.573741 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -378.618172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.618172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.618172 (E_RNA) where: Base-Base interactions energy: -237.974 where: short stacking energy: -111.992 Base-Backbone interact. energy: -0.162 local terms energy: -140.482238 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -338.309342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.309342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.309342 (E_RNA) where: Base-Base interactions energy: -223.263 where: short stacking energy: -101.021 Base-Backbone interact. energy: -0.141 local terms energy: -115.693228 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -328.786519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.786519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.786519 (E_RNA) where: Base-Base interactions energy: -220.604 where: short stacking energy: -98.360 Base-Backbone interact. energy: -1.205 local terms energy: -106.978053 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -11.227 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: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -231.765992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.765992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.765992 (E_RNA) where: Base-Base interactions energy: -122.507 where: short stacking energy: -63.166 Base-Backbone interact. energy: -0.034 local terms energy: -109.224614 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.728 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: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -130.001181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.001181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.001181 (E_RNA) where: Base-Base interactions energy: -48.804 where: short stacking energy: -45.347 Base-Backbone interact. energy: -0.117 local terms energy: -81.309146 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -526.291161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.291161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.291161 (E_RNA) where: Base-Base interactions energy: -356.976 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.011 local terms energy: -169.304047 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -497.308019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.308019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.308019 (E_RNA) where: Base-Base interactions energy: -351.666 where: short stacking energy: -132.329 Base-Backbone interact. energy: -1.905 local terms energy: -143.736979 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -32.709 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: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -471.364189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.364189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.364189 (E_RNA) where: Base-Base interactions energy: -329.011 where: short stacking energy: -122.522 Base-Backbone interact. energy: -0.683 local terms energy: -141.670696 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -34.121 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: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -461.131502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.131502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.131502 (E_RNA) where: Base-Base interactions energy: -310.358 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.143 local terms energy: -150.629908 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -360.414867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.414867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.414867 (E_RNA) where: Base-Base interactions energy: -234.650 where: short stacking energy: -102.206 Base-Backbone interact. energy: -0.541 local terms energy: -125.309832 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -344.326683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.326683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.326683 (E_RNA) where: Base-Base interactions energy: -235.194 where: short stacking energy: -102.621 Base-Backbone interact. energy: -0.295 local terms energy: -108.837720 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -24.440 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: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -373.958448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.958448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.958448 (E_RNA) where: Base-Base interactions energy: -240.755 where: short stacking energy: -111.030 Base-Backbone interact. energy: -0.729 local terms energy: -132.474473 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -319.077728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.077728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.077728 (E_RNA) where: Base-Base interactions energy: -208.476 where: short stacking energy: -93.914 Base-Backbone interact. energy: 1.021 local terms energy: -111.622752 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -220.487799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.487799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.487799 (E_RNA) where: Base-Base interactions energy: -119.751 where: short stacking energy: -61.755 Base-Backbone interact. energy: 1.186 local terms energy: -104.256998 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -15.956 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: 2.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -132.486967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.486967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.486967 (E_RNA) where: Base-Base interactions energy: -29.485 where: short stacking energy: -23.105 Base-Backbone interact. energy: -0.443 local terms energy: -102.807059 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -2.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -490.102069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.102069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.102069 (E_RNA) where: Base-Base interactions energy: -340.913 where: short stacking energy: -139.374 Base-Backbone interact. energy: -0.407 local terms energy: -148.782087 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -525.388931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.388931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.388931 (E_RNA) where: Base-Base interactions energy: -365.714 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.286 local terms energy: -159.388660 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -457.733883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.733883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.733883 (E_RNA) where: Base-Base interactions energy: -310.906 where: short stacking energy: -123.438 Base-Backbone interact. energy: -0.736 local terms energy: -146.091950 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -40.510 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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -466.294855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.294855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.294855 (E_RNA) where: Base-Base interactions energy: -335.014 where: short stacking energy: -123.798 Base-Backbone interact. energy: -0.243 local terms energy: -131.037655 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -32.342 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: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -341.219213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.219213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.219213 (E_RNA) where: Base-Base interactions energy: -220.542 where: short stacking energy: -98.573 Base-Backbone interact. energy: -0.277 local terms energy: -120.400673 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -362.994959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.994959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.994959 (E_RNA) where: Base-Base interactions energy: -243.590 where: short stacking energy: -113.784 Base-Backbone interact. energy: -0.697 local terms energy: -118.707808 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -371.515482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.515482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.515482 (E_RNA) where: Base-Base interactions energy: -237.280 where: short stacking energy: -107.176 Base-Backbone interact. energy: -0.074 local terms energy: -134.169889 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -307.526957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.526957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.526957 (E_RNA) where: Base-Base interactions energy: -194.536 where: short stacking energy: -75.649 Base-Backbone interact. energy: 0.046 local terms energy: -113.037624 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -218.525376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.525376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.525376 (E_RNA) where: Base-Base interactions energy: -116.767 where: short stacking energy: -52.942 Base-Backbone interact. energy: 1.535 local terms energy: -104.210343 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -123.975737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.975737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.975737 (E_RNA) where: Base-Base interactions energy: -49.185 where: short stacking energy: -41.053 Base-Backbone interact. energy: -0.624 local terms energy: -74.167022 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: 3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -486.737485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.737485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.737485 (E_RNA) where: Base-Base interactions energy: -339.185 where: short stacking energy: -124.216 Base-Backbone interact. energy: -0.750 local terms energy: -146.802056 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -33.457 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: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -517.542655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.542655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.542655 (E_RNA) where: Base-Base interactions energy: -363.703 where: short stacking energy: -153.912 Base-Backbone interact. energy: -1.222 local terms energy: -152.617438 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -447.910981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.910981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.910981 (E_RNA) where: Base-Base interactions energy: -303.421 where: short stacking energy: -138.201 Base-Backbone interact. energy: -0.120 local terms energy: -144.369670 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -42.063 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: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -457.033895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.033895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.033895 (E_RNA) where: Base-Base interactions energy: -330.292 where: short stacking energy: -127.050 Base-Backbone interact. energy: -0.409 local terms energy: -126.332210 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -346.558559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.558559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.558559 (E_RNA) where: Base-Base interactions energy: -213.799 where: short stacking energy: -89.651 Base-Backbone interact. energy: -0.048 local terms energy: -132.711865 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.197 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: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -376.753287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.753287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.753287 (E_RNA) where: Base-Base interactions energy: -235.363 where: short stacking energy: -111.008 Base-Backbone interact. energy: -2.775 local terms energy: -138.615406 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -21.755 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: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -315.149353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.149353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.149353 (E_RNA) where: Base-Base interactions energy: -204.561 where: short stacking energy: -87.708 Base-Backbone interact. energy: -0.566 local terms energy: -110.021952 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -325.716566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.716566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.716566 (E_RNA) where: Base-Base interactions energy: -212.011 where: short stacking energy: -102.385 Base-Backbone interact. energy: -0.173 local terms energy: -113.532692 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -214.516162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.516162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.516162 (E_RNA) where: Base-Base interactions energy: -107.267 where: short stacking energy: -52.045 Base-Backbone interact. energy: 0.912 local terms energy: -108.161851 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -119.589501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.589501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.589501 (E_RNA) where: Base-Base interactions energy: -48.691 where: short stacking energy: -32.464 Base-Backbone interact. energy: -0.809 local terms energy: -70.089841 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: 2.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -523.435060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.435060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.435060 (E_RNA) where: Base-Base interactions energy: -352.727 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.240 local terms energy: -170.940289 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -480.206704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.206704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.206704 (E_RNA) where: Base-Base interactions energy: -346.328 where: short stacking energy: -129.077 Base-Backbone interact. energy: -1.088 local terms energy: -132.791021 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -483.895785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.895785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.895785 (E_RNA) where: Base-Base interactions energy: -341.274 where: short stacking energy: -133.373 Base-Backbone interact. energy: -1.186 local terms energy: -141.436499 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -36.447 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: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -440.244404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.244404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.244404 (E_RNA) where: Base-Base interactions energy: -294.782 where: short stacking energy: -134.064 Base-Backbone interact. energy: -0.049 local terms energy: -146.793979 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -400.436835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.436835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.436835 (E_RNA) where: Base-Base interactions energy: -268.037 where: short stacking energy: -109.284 Base-Backbone interact. energy: -0.177 local terms energy: -132.223264 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -337.358233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.358233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.358233 (E_RNA) where: Base-Base interactions energy: -210.158 where: short stacking energy: -78.220 Base-Backbone interact. energy: -1.077 local terms energy: -126.826331 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -22.012 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: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -348.165853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.165853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.165853 (E_RNA) where: Base-Base interactions energy: -223.209 where: short stacking energy: -98.527 Base-Backbone interact. energy: -1.224 local terms energy: -123.732849 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -18.966 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -299.446880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.446880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.446880 (E_RNA) where: Base-Base interactions energy: -185.529 where: short stacking energy: -82.077 Base-Backbone interact. energy: -1.271 local terms energy: -112.647192 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -221.790702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.790702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.790702 (E_RNA) where: Base-Base interactions energy: -119.595 where: short stacking energy: -63.226 Base-Backbone interact. energy: 0.622 local terms energy: -102.817676 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -6.620 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: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -130.254984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.254984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.254984 (E_RNA) where: Base-Base interactions energy: -38.826 where: short stacking energy: -31.512 Base-Backbone interact. energy: 1.167 local terms energy: -92.595933 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: 1.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -528.302412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.302412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.302412 (E_RNA) where: Base-Base interactions energy: -368.178 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.044 local terms energy: -160.080615 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -500.630080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.630080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.630080 (E_RNA) where: Base-Base interactions energy: -361.571 where: short stacking energy: -140.779 Base-Backbone interact. energy: 0.914 local terms energy: -139.972811 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -37.590 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: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -472.289972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.289972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.289972 (E_RNA) where: Base-Base interactions energy: -337.045 where: short stacking energy: -125.049 Base-Backbone interact. energy: 0.926 local terms energy: -136.170674 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -411.268929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.268929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.268929 (E_RNA) where: Base-Base interactions energy: -269.320 where: short stacking energy: -122.437 Base-Backbone interact. energy: -0.799 local terms energy: -141.149568 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -416.433262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.433262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.433262 (E_RNA) where: Base-Base interactions energy: -276.265 where: short stacking energy: -117.933 Base-Backbone interact. energy: -0.575 local terms energy: -139.593279 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -349.401655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.401655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.401655 (E_RNA) where: Base-Base interactions energy: -228.097 where: short stacking energy: -102.198 Base-Backbone interact. energy: 2.799 local terms energy: -124.103635 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -329.511557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.511557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.511557 (E_RNA) where: Base-Base interactions energy: -207.161 where: short stacking energy: -89.156 Base-Backbone interact. energy: 0.646 local terms energy: -123.312954 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -16.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -312.299482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.299482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.299482 (E_RNA) where: Base-Base interactions energy: -200.980 where: short stacking energy: -96.336 Base-Backbone interact. energy: -0.299 local terms energy: -111.020871 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -247.084474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.084474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.084474 (E_RNA) where: Base-Base interactions energy: -146.094 where: short stacking energy: -74.356 Base-Backbone interact. energy: -0.335 local terms energy: -100.655307 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -140.002718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.002718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.002718 (E_RNA) where: Base-Base interactions energy: -61.005 where: short stacking energy: -51.616 Base-Backbone interact. energy: -0.618 local terms energy: -78.379221 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: 1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -528.813776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.813776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.813776 (E_RNA) where: Base-Base interactions energy: -367.800 where: short stacking energy: -148.101 Base-Backbone interact. energy: -0.815 local terms energy: -160.198256 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -503.261590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.261590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.261590 (E_RNA) where: Base-Base interactions energy: -350.098 where: short stacking energy: -136.173 Base-Backbone interact. energy: -0.629 local terms energy: -152.535000 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -38.254 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: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -475.689073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.689073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.689073 (E_RNA) where: Base-Base interactions energy: -333.779 where: short stacking energy: -122.684 Base-Backbone interact. energy: 1.937 local terms energy: -143.847353 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -20.588 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: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -424.712706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.712706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.712706 (E_RNA) where: Base-Base interactions energy: -277.861 where: short stacking energy: -121.921 Base-Backbone interact. energy: 1.757 local terms energy: -148.609066 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -344.964812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.964812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.964812 (E_RNA) where: Base-Base interactions energy: -228.414 where: short stacking energy: -96.712 Base-Backbone interact. energy: -0.709 local terms energy: -115.841870 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -24.444 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -402.200253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.200253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.200253 (E_RNA) where: Base-Base interactions energy: -263.482 where: short stacking energy: -108.661 Base-Backbone interact. energy: -0.714 local terms energy: -138.004871 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -335.238128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.238128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.238128 (E_RNA) where: Base-Base interactions energy: -226.583 where: short stacking energy: -93.506 Base-Backbone interact. energy: -0.467 local terms energy: -108.188073 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -18.682 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: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -302.083881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.083881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.083881 (E_RNA) where: Base-Base interactions energy: -199.157 where: short stacking energy: -85.273 Base-Backbone interact. energy: -0.114 local terms energy: -102.812502 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -223.212046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.212046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.212046 (E_RNA) where: Base-Base interactions energy: -142.168 where: short stacking energy: -67.323 Base-Backbone interact. energy: -0.451 local terms energy: -80.592965 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -2.083 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: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -125.346176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.346176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.346176 (E_RNA) where: Base-Base interactions energy: -37.791 where: short stacking energy: -30.696 Base-Backbone interact. energy: -0.616 local terms energy: -86.939820 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: 2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -530.456348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.456348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.456348 (E_RNA) where: Base-Base interactions energy: -356.224 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.564 local terms energy: -173.668397 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -500.294878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.294878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.294878 (E_RNA) where: Base-Base interactions energy: -350.781 where: short stacking energy: -143.062 Base-Backbone interact. energy: -0.371 local terms energy: -149.142912 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -491.865795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.865795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.865795 (E_RNA) where: Base-Base interactions energy: -337.022 where: short stacking energy: -137.212 Base-Backbone interact. energy: -1.773 local terms energy: -153.070504 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -413.324164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.324164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.324164 (E_RNA) where: Base-Base interactions energy: -277.817 where: short stacking energy: -115.178 Base-Backbone interact. energy: 0.060 local terms energy: -135.567236 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -29.491 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: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -368.791164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.791164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.791164 (E_RNA) where: Base-Base interactions energy: -240.402 where: short stacking energy: -96.780 Base-Backbone interact. energy: 0.020 local terms energy: -128.409360 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -407.936621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.936621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.936621 (E_RNA) where: Base-Base interactions energy: -274.786 where: short stacking energy: -118.657 Base-Backbone interact. energy: -0.246 local terms energy: -133.612008 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -314.704760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.704760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.704760 (E_RNA) where: Base-Base interactions energy: -193.669 where: short stacking energy: -88.686 Base-Backbone interact. energy: -0.732 local terms energy: -120.303875 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -14.717 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: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -353.957968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.957968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.957968 (E_RNA) where: Base-Base interactions energy: -225.301 where: short stacking energy: -114.350 Base-Backbone interact. energy: 0.539 local terms energy: -129.196002 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -242.905794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.905794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.905794 (E_RNA) where: Base-Base interactions energy: -138.397 where: short stacking energy: -63.144 Base-Backbone interact. energy: -0.488 local terms energy: -104.021725 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -11.218 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: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -121.854690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.854690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.854690 (E_RNA) where: Base-Base interactions energy: -36.404 where: short stacking energy: -36.366 Base-Backbone interact. energy: -0.234 local terms energy: -85.810278 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -4.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -524.057770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.057770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.057770 (E_RNA) where: Base-Base interactions energy: -359.640 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.307 local terms energy: -164.110743 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -498.186805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.186805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.186805 (E_RNA) where: Base-Base interactions energy: -353.516 where: short stacking energy: -139.788 Base-Backbone interact. energy: -0.640 local terms energy: -144.031043 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -36.367 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: 202 Temperature: 1.000000 Total energy: -461.933569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.933569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.933569 (E_RNA) where: Base-Base interactions energy: -332.105 where: short stacking energy: -127.836 Base-Backbone interact. energy: -0.240 local terms energy: -129.589351 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -385.846500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.846500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.846500 (E_RNA) where: Base-Base interactions energy: -253.546 where: short stacking energy: -119.053 Base-Backbone interact. energy: -0.501 local terms energy: -131.799005 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -423.047039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.047039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.047039 (E_RNA) where: Base-Base interactions energy: -289.096 where: short stacking energy: -124.390 Base-Backbone interact. energy: -0.037 local terms energy: -134.775830 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -355.846543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.846543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.846543 (E_RNA) where: Base-Base interactions energy: -231.007 where: short stacking energy: -85.323 Base-Backbone interact. energy: -0.315 local terms energy: -124.524325 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -17.587 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: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -325.506734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.506734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.506734 (E_RNA) where: Base-Base interactions energy: -211.603 where: short stacking energy: -95.937 Base-Backbone interact. energy: 1.112 local terms energy: -115.015496 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -23.627 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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -318.441174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.441174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.441174 (E_RNA) where: Base-Base interactions energy: -201.045 where: short stacking energy: -94.729 Base-Backbone interact. energy: 0.718 local terms energy: -118.114118 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -176.664585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.664585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.664585 (E_RNA) where: Base-Base interactions energy: -72.001 where: short stacking energy: -53.952 Base-Backbone interact. energy: -0.771 local terms energy: -105.070936 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -206.968997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.968997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.968997 (E_RNA) where: Base-Base interactions energy: -118.017 where: short stacking energy: -50.782 Base-Backbone interact. energy: -0.446 local terms energy: -88.506363 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -527.251812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.251812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.251812 (E_RNA) where: Base-Base interactions energy: -359.894 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.280 local terms energy: -167.077187 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -488.427181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.427181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.427181 (E_RNA) where: Base-Base interactions energy: -345.105 where: short stacking energy: -142.305 Base-Backbone interact. energy: -1.662 local terms energy: -141.659977 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -449.096501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.096501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.096501 (E_RNA) where: Base-Base interactions energy: -317.185 where: short stacking energy: -123.891 Base-Backbone interact. energy: 0.651 local terms energy: -132.562628 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -440.135197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.135197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.135197 (E_RNA) where: Base-Base interactions energy: -300.138 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.086 local terms energy: -141.126402 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -389.125220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.125220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.125220 (E_RNA) where: Base-Base interactions energy: -254.037 where: short stacking energy: -115.013 Base-Backbone interact. energy: -0.737 local terms energy: -134.351175 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -24.447 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: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -349.988517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.988517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.988517 (E_RNA) where: Base-Base interactions energy: -243.158 where: short stacking energy: -94.430 Base-Backbone interact. energy: 2.012 local terms energy: -108.842234 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -24.629 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: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -316.895025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.895025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.895025 (E_RNA) where: Base-Base interactions energy: -206.000 where: short stacking energy: -93.410 Base-Backbone interact. energy: -0.976 local terms energy: -109.919114 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -339.518872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.518872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.518872 (E_RNA) where: Base-Base interactions energy: -238.062 where: short stacking energy: -92.856 Base-Backbone interact. energy: -0.083 local terms energy: -101.373894 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -151.005056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.005056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.005056 (E_RNA) where: Base-Base interactions energy: -62.782 where: short stacking energy: -42.367 Base-Backbone interact. energy: -0.557 local terms energy: -88.108330 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: 1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -174.333746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.333746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.333746 (E_RNA) where: Base-Base interactions energy: -86.512 where: short stacking energy: -52.882 Base-Backbone interact. energy: -1.090 local terms energy: -86.731274 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -521.104453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.104453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.104453 (E_RNA) where: Base-Base interactions energy: -357.400 where: short stacking energy: -151.916 Base-Backbone interact. energy: 0.815 local terms energy: -164.519277 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -489.023845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.023845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.023845 (E_RNA) where: Base-Base interactions energy: -333.480 where: short stacking energy: -134.760 Base-Backbone interact. energy: -0.645 local terms energy: -154.899199 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -450.981142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.981142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.981142 (E_RNA) where: Base-Base interactions energy: -316.194 where: short stacking energy: -122.530 Base-Backbone interact. energy: -0.754 local terms energy: -134.033245 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -450.029453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.029453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.029453 (E_RNA) where: Base-Base interactions energy: -302.919 where: short stacking energy: -140.244 Base-Backbone interact. energy: -0.034 local terms energy: -147.535048 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -423.268050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.268050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.268050 (E_RNA) where: Base-Base interactions energy: -283.948 where: short stacking energy: -130.049 Base-Backbone interact. energy: -1.411 local terms energy: -139.895242 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -342.633493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.633493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.633493 (E_RNA) where: Base-Base interactions energy: -221.031 where: short stacking energy: -100.132 Base-Backbone interact. energy: -0.030 local terms energy: -123.173909 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -340.873227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.873227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.873227 (E_RNA) where: Base-Base interactions energy: -233.160 where: short stacking energy: -101.184 Base-Backbone interact. energy: -1.151 local terms energy: -106.561651 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -19.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -317.035796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.035796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.035796 (E_RNA) where: Base-Base interactions energy: -209.303 where: short stacking energy: -90.123 Base-Backbone interact. energy: -0.453 local terms energy: -107.279963 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -19.612 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: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -209.953335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.953335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.953335 (E_RNA) where: Base-Base interactions energy: -111.831 where: short stacking energy: -60.783 Base-Backbone interact. energy: -0.381 local terms energy: -98.313016 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -14.920 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: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -141.152112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.152112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.152112 (E_RNA) where: Base-Base interactions energy: -47.072 where: short stacking energy: -40.851 Base-Backbone interact. energy: 0.070 local terms energy: -94.149797 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -20.869 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -525.536270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.536270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.536270 (E_RNA) where: Base-Base interactions energy: -356.777 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.125 local terms energy: -168.634496 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -461.949832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.949832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.949832 (E_RNA) where: Base-Base interactions energy: -315.920 where: short stacking energy: -129.921 Base-Backbone interact. energy: -0.486 local terms energy: -145.731472 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -463.270487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.270487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.270487 (E_RNA) where: Base-Base interactions energy: -309.943 where: short stacking energy: -120.736 Base-Backbone interact. energy: -1.766 local terms energy: -151.561701 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -449.760699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.760699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.760699 (E_RNA) where: Base-Base interactions energy: -301.448 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.107 local terms energy: -148.206150 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -408.141559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.141559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.141559 (E_RNA) where: Base-Base interactions energy: -273.011 where: short stacking energy: -125.031 Base-Backbone interact. energy: 0.776 local terms energy: -135.905711 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -33.860 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: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -367.133069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.133069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.133069 (E_RNA) where: Base-Base interactions energy: -247.490 where: short stacking energy: -106.136 Base-Backbone interact. energy: 0.838 local terms energy: -120.481669 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -19.220 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: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -338.882837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.882837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.882837 (E_RNA) where: Base-Base interactions energy: -222.326 where: short stacking energy: -91.283 Base-Backbone interact. energy: 2.251 local terms energy: -118.807850 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -20.900 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: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -308.620780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.620780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.620780 (E_RNA) where: Base-Base interactions energy: -204.674 where: short stacking energy: -90.657 Base-Backbone interact. energy: -0.774 local terms energy: -103.275285 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -9.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -224.145856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.145856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.145856 (E_RNA) where: Base-Base interactions energy: -129.184 where: short stacking energy: -65.040 Base-Backbone interact. energy: 0.537 local terms energy: -95.498636 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -129.600532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.600532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.600532 (E_RNA) where: Base-Base interactions energy: -48.423 where: short stacking energy: -35.649 Base-Backbone interact. energy: -0.484 local terms energy: -80.693667 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -534.240044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.240044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.240044 (E_RNA) where: Base-Base interactions energy: -359.422 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.793 local terms energy: -174.025004 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -471.655646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.655646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.655646 (E_RNA) where: Base-Base interactions energy: -320.841 where: short stacking energy: -135.868 Base-Backbone interact. energy: 0.340 local terms energy: -151.155252 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -456.087216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.087216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.087216 (E_RNA) where: Base-Base interactions energy: -305.206 where: short stacking energy: -138.583 Base-Backbone interact. energy: -0.991 local terms energy: -149.890672 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -480.106592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.106592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.106592 (E_RNA) where: Base-Base interactions energy: -332.546 where: short stacking energy: -134.547 Base-Backbone interact. energy: -1.336 local terms energy: -146.225016 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -36.256 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: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -392.122212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.122212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.122212 (E_RNA) where: Base-Base interactions energy: -252.232 where: short stacking energy: -108.509 Base-Backbone interact. energy: -1.064 local terms energy: -138.826164 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -29.054 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: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -380.792283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.792283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.792283 (E_RNA) where: Base-Base interactions energy: -262.165 where: short stacking energy: -121.649 Base-Backbone interact. energy: -0.098 local terms energy: -118.548511 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -360.444780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.444780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.444780 (E_RNA) where: Base-Base interactions energy: -243.644 where: short stacking energy: -111.511 Base-Backbone interact. energy: 0.007 local terms energy: -116.808329 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -26.218 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: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -295.985006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.985006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.985006 (E_RNA) where: Base-Base interactions energy: -192.487 where: short stacking energy: -77.896 Base-Backbone interact. energy: 2.457 local terms energy: -105.954340 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -10.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -221.517302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.517302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.517302 (E_RNA) where: Base-Base interactions energy: -111.659 where: short stacking energy: -53.142 Base-Backbone interact. energy: -0.130 local terms energy: -110.347319 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -11.411 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: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -179.517158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.517158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.517158 (E_RNA) where: Base-Base interactions energy: -93.284 where: short stacking energy: -49.756 Base-Backbone interact. energy: -1.011 local terms energy: -85.221948 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -0.417 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: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -528.584935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.584935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.584935 (E_RNA) where: Base-Base interactions energy: -361.537 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.593 local terms energy: -166.454952 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -473.180915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.180915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.180915 (E_RNA) where: Base-Base interactions energy: -328.362 where: short stacking energy: -132.408 Base-Backbone interact. energy: -0.004 local terms energy: -144.814586 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -459.187050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.187050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.187050 (E_RNA) where: Base-Base interactions energy: -308.893 where: short stacking energy: -131.033 Base-Backbone interact. energy: -0.133 local terms energy: -150.311418 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -483.612997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.612997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.612997 (E_RNA) where: Base-Base interactions energy: -327.468 where: short stacking energy: -128.922 Base-Backbone interact. energy: 0.032 local terms energy: -156.366730 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -357.851762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.851762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.851762 (E_RNA) where: Base-Base interactions energy: -229.960 where: short stacking energy: -110.392 Base-Backbone interact. energy: -0.343 local terms energy: -127.549018 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -366.236973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.236973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.236973 (E_RNA) where: Base-Base interactions energy: -230.218 where: short stacking energy: -98.093 Base-Backbone interact. energy: 0.242 local terms energy: -136.260059 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -25.913 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: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -339.869887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.869887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.869887 (E_RNA) where: Base-Base interactions energy: -217.832 where: short stacking energy: -92.693 Base-Backbone interact. energy: -0.338 local terms energy: -121.699707 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -288.832395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.832395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.832395 (E_RNA) where: Base-Base interactions energy: -183.678 where: short stacking energy: -80.704 Base-Backbone interact. energy: 1.139 local terms energy: -106.293593 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -7.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -197.665740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.665740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.665740 (E_RNA) where: Base-Base interactions energy: -106.024 where: short stacking energy: -50.979 Base-Backbone interact. energy: -0.637 local terms energy: -91.004101 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -199.678843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.678843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.678843 (E_RNA) where: Base-Base interactions energy: -128.054 where: short stacking energy: -51.794 Base-Backbone interact. energy: 0.022 local terms energy: -71.647524 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -5.610 tors. eta vs tors. theta energy: 0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -511.749445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.749445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.749445 (E_RNA) where: Base-Base interactions energy: -350.224 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.739 local terms energy: -160.786115 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -491.680115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.680115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.680115 (E_RNA) where: Base-Base interactions energy: -353.949 where: short stacking energy: -133.472 Base-Backbone interact. energy: 0.333 local terms energy: -138.064051 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -486.665661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.665661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.665661 (E_RNA) where: Base-Base interactions energy: -347.764 where: short stacking energy: -132.074 Base-Backbone interact. energy: -0.293 local terms energy: -138.608222 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -36.251 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: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -441.686881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.686881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.686881 (E_RNA) where: Base-Base interactions energy: -301.054 where: short stacking energy: -138.846 Base-Backbone interact. energy: -0.029 local terms energy: -140.604603 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -359.710201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.710201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.710201 (E_RNA) where: Base-Base interactions energy: -230.456 where: short stacking energy: -103.234 Base-Backbone interact. energy: -0.482 local terms energy: -128.772295 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -345.472888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.472888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.472888 (E_RNA) where: Base-Base interactions energy: -216.854 where: short stacking energy: -98.588 Base-Backbone interact. energy: -0.291 local terms energy: -128.327404 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -25.077 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: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -294.447979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.447979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.447979 (E_RNA) where: Base-Base interactions energy: -191.311 where: short stacking energy: -85.858 Base-Backbone interact. energy: 0.195 local terms energy: -103.331466 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -316.615988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.615988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.615988 (E_RNA) where: Base-Base interactions energy: -200.932 where: short stacking energy: -91.304 Base-Backbone interact. energy: 0.264 local terms energy: -115.947641 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -227.454078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.454078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.454078 (E_RNA) where: Base-Base interactions energy: -131.222 where: short stacking energy: -74.996 Base-Backbone interact. energy: -0.363 local terms energy: -95.868454 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -190.830242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.830242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.830242 (E_RNA) where: Base-Base interactions energy: -107.795 where: short stacking energy: -51.958 Base-Backbone interact. energy: -0.807 local terms energy: -83.493773 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -526.768928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.768928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.768928 (E_RNA) where: Base-Base interactions energy: -365.521 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.158 local terms energy: -161.090442 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -495.538007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.538007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.538007 (E_RNA) where: Base-Base interactions energy: -353.301 where: short stacking energy: -131.559 Base-Backbone interact. energy: 2.056 local terms energy: -144.292908 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -35.037 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: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -483.090969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.090969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.090969 (E_RNA) where: Base-Base interactions energy: -344.695 where: short stacking energy: -132.279 Base-Backbone interact. energy: -1.644 local terms energy: -136.752093 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -442.714647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.714647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.714647 (E_RNA) where: Base-Base interactions energy: -298.628 where: short stacking energy: -123.180 Base-Backbone interact. energy: -0.374 local terms energy: -143.712872 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -38.797 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: 209 Temperature: 1.100000 Total energy: -349.482286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.482286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.482286 (E_RNA) where: Base-Base interactions energy: -220.810 where: short stacking energy: -98.600 Base-Backbone interact. energy: -1.360 local terms energy: -127.311428 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -383.838070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.838070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.838070 (E_RNA) where: Base-Base interactions energy: -261.947 where: short stacking energy: -124.027 Base-Backbone interact. energy: -0.093 local terms energy: -121.798937 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -318.337495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.337495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.337495 (E_RNA) where: Base-Base interactions energy: -195.792 where: short stacking energy: -81.274 Base-Backbone interact. energy: -0.587 local terms energy: -121.958764 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -15.889 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: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -318.457731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.457731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.457731 (E_RNA) where: Base-Base interactions energy: -211.229 where: short stacking energy: -84.546 Base-Backbone interact. energy: 0.209 local terms energy: -107.437209 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -18.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -250.214082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.214082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.214082 (E_RNA) where: Base-Base interactions energy: -138.948 where: short stacking energy: -76.638 Base-Backbone interact. energy: 0.915 local terms energy: -112.412795 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -201.367535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.367535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.367535 (E_RNA) where: Base-Base interactions energy: -106.175 where: short stacking energy: -54.280 Base-Backbone interact. energy: -0.084 local terms energy: -95.108648 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -5.052 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: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -512.187518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.187518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.187518 (E_RNA) where: Base-Base interactions energy: -353.626 where: short stacking energy: -134.702 Base-Backbone interact. energy: -1.392 local terms energy: -157.169493 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -510.468640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.468640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.468640 (E_RNA) where: Base-Base interactions energy: -349.008 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.358 local terms energy: -161.102510 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -481.252635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.252635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.252635 (E_RNA) where: Base-Base interactions energy: -337.322 where: short stacking energy: -131.257 Base-Backbone interact. energy: -0.677 local terms energy: -143.253197 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -442.302678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.302678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.302678 (E_RNA) where: Base-Base interactions energy: -297.306 where: short stacking energy: -131.759 Base-Backbone interact. energy: -0.070 local terms energy: -144.926662 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -344.641502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.641502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.641502 (E_RNA) where: Base-Base interactions energy: -222.397 where: short stacking energy: -88.245 Base-Backbone interact. energy: 1.137 local terms energy: -123.381458 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -17.137 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: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -367.168051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.168051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.168051 (E_RNA) where: Base-Base interactions energy: -245.190 where: short stacking energy: -103.561 Base-Backbone interact. energy: -0.204 local terms energy: -121.774061 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -317.779474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.779474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.779474 (E_RNA) where: Base-Base interactions energy: -207.346 where: short stacking energy: -90.359 Base-Backbone interact. energy: -0.004 local terms energy: -110.429202 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -13.296 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: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -323.884541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.884541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.884541 (E_RNA) where: Base-Base interactions energy: -209.873 where: short stacking energy: -91.157 Base-Backbone interact. energy: 1.315 local terms energy: -115.326230 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -230.177507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.177507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.177507 (E_RNA) where: Base-Base interactions energy: -125.475 where: short stacking energy: -65.075 Base-Backbone interact. energy: -0.255 local terms energy: -104.446952 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -9.781 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: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -190.277984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.277984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.277984 (E_RNA) where: Base-Base interactions energy: -109.184 where: short stacking energy: -59.207 Base-Backbone interact. energy: -0.445 local terms energy: -80.648712 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -7.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -513.257400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.257400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.257400 (E_RNA) where: Base-Base interactions energy: -355.766 where: short stacking energy: -133.749 Base-Backbone interact. energy: 0.209 local terms energy: -157.700094 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -515.119032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.119032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.119032 (E_RNA) where: Base-Base interactions energy: -350.764 where: short stacking energy: -145.494 Base-Backbone interact. energy: -1.522 local terms energy: -162.832688 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -482.013833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.013833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.013833 (E_RNA) where: Base-Base interactions energy: -333.943 where: short stacking energy: -139.179 Base-Backbone interact. energy: -0.399 local terms energy: -147.671603 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -433.756588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.756588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.756588 (E_RNA) where: Base-Base interactions energy: -292.698 where: short stacking energy: -131.463 Base-Backbone interact. energy: -0.102 local terms energy: -140.956477 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -331.854761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.854761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.854761 (E_RNA) where: Base-Base interactions energy: -209.733 where: short stacking energy: -99.788 Base-Backbone interact. energy: -1.292 local terms energy: -120.829536 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -17.732 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: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -361.972756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.972756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.972756 (E_RNA) where: Base-Base interactions energy: -225.988 where: short stacking energy: -103.469 Base-Backbone interact. energy: 0.151 local terms energy: -136.134925 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -317.402921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.402921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.402921 (E_RNA) where: Base-Base interactions energy: -199.902 where: short stacking energy: -85.830 Base-Backbone interact. energy: -0.357 local terms energy: -118.269023 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -339.339393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.339393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.339393 (E_RNA) where: Base-Base interactions energy: -232.282 where: short stacking energy: -105.474 Base-Backbone interact. energy: 2.112 local terms energy: -109.168982 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -222.215415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.215415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.215415 (E_RNA) where: Base-Base interactions energy: -131.813 where: short stacking energy: -60.423 Base-Backbone interact. energy: -0.345 local terms energy: -90.057732 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -186.943332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.943332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.943332 (E_RNA) where: Base-Base interactions energy: -101.366 where: short stacking energy: -61.443 Base-Backbone interact. energy: -1.384 local terms energy: -84.193097 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -4.763 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: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -518.961044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.961044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.961044 (E_RNA) where: Base-Base interactions energy: -365.371 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.763 local terms energy: -152.827302 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -46.818 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -502.976936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.976936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.976936 (E_RNA) where: Base-Base interactions energy: -361.383 where: short stacking energy: -140.437 Base-Backbone interact. energy: -0.753 local terms energy: -140.840383 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -38.277 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: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -483.001515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.001515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.001515 (E_RNA) where: Base-Base interactions energy: -343.109 where: short stacking energy: -144.346 Base-Backbone interact. energy: -0.232 local terms energy: -139.660710 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -446.261507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.261507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.261507 (E_RNA) where: Base-Base interactions energy: -298.219 where: short stacking energy: -134.527 Base-Backbone interact. energy: -0.135 local terms energy: -147.907658 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -43.774 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -361.103300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.103300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.103300 (E_RNA) where: Base-Base interactions energy: -236.091 where: short stacking energy: -115.059 Base-Backbone interact. energy: -0.291 local terms energy: -124.720805 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -350.934207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.934207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.934207 (E_RNA) where: Base-Base interactions energy: -218.746 where: short stacking energy: -108.157 Base-Backbone interact. energy: 1.139 local terms energy: -133.326975 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -350.716933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.716933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.716933 (E_RNA) where: Base-Base interactions energy: -234.447 where: short stacking energy: -108.262 Base-Backbone interact. energy: -0.442 local terms energy: -115.828084 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -312.200051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.200051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.200051 (E_RNA) where: Base-Base interactions energy: -207.193 where: short stacking energy: -89.589 Base-Backbone interact. energy: 1.671 local terms energy: -106.678314 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -12.933 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: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -223.274243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.274243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.274243 (E_RNA) where: Base-Base interactions energy: -134.077 where: short stacking energy: -64.392 Base-Backbone interact. energy: -0.434 local terms energy: -88.762784 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -4.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -210.263387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.263387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.263387 (E_RNA) where: Base-Base interactions energy: -115.129 where: short stacking energy: -55.670 Base-Backbone interact. energy: -0.273 local terms energy: -94.861611 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -18.807 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: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -525.695807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.695807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.695807 (E_RNA) where: Base-Base interactions energy: -368.362 where: short stacking energy: -161.225 Base-Backbone interact. energy: -1.822 local terms energy: -155.511914 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -504.901537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.901537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.901537 (E_RNA) where: Base-Base interactions energy: -361.949 where: short stacking energy: -142.192 Base-Backbone interact. energy: 0.851 local terms energy: -144.257565 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -493.649418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.649418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.649418 (E_RNA) where: Base-Base interactions energy: -342.659 where: short stacking energy: -137.234 Base-Backbone interact. energy: -0.597 local terms energy: -150.394133 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -435.091829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.091829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.091829 (E_RNA) where: Base-Base interactions energy: -293.226 where: short stacking energy: -137.298 Base-Backbone interact. energy: -0.040 local terms energy: -141.825498 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -379.263440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.263440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.263440 (E_RNA) where: Base-Base interactions energy: -256.482 where: short stacking energy: -115.492 Base-Backbone interact. energy: -1.493 local terms energy: -121.288380 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -349.323445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.323445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.323445 (E_RNA) where: Base-Base interactions energy: -222.620 where: short stacking energy: -98.887 Base-Backbone interact. energy: -0.338 local terms energy: -126.366235 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -315.624743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.624743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.624743 (E_RNA) where: Base-Base interactions energy: -199.327 where: short stacking energy: -77.422 Base-Backbone interact. energy: -2.137 local terms energy: -114.161121 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -6.785 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: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -308.144431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.144431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.144431 (E_RNA) where: Base-Base interactions energy: -198.196 where: short stacking energy: -79.336 Base-Backbone interact. energy: -1.418 local terms energy: -108.529946 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -16.925 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: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -252.257422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.257422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.257422 (E_RNA) where: Base-Base interactions energy: -160.402 where: short stacking energy: -76.355 Base-Backbone interact. energy: -0.711 local terms energy: -91.145216 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -6.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -235.283981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.283981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.283981 (E_RNA) where: Base-Base interactions energy: -129.082 where: short stacking energy: -64.692 Base-Backbone interact. energy: -0.521 local terms energy: -106.396734 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -11.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -525.698998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.698998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.698998 (E_RNA) where: Base-Base interactions energy: -359.304 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.590 local terms energy: -165.804570 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -502.668605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.668605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.668605 (E_RNA) where: Base-Base interactions energy: -354.891 where: short stacking energy: -139.734 Base-Backbone interact. energy: -1.579 local terms energy: -147.874719 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -490.151345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.151345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.151345 (E_RNA) where: Base-Base interactions energy: -344.178 where: short stacking energy: -130.174 Base-Backbone interact. energy: -0.020 local terms energy: -145.953227 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -38.194 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: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -421.422277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.422277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.422277 (E_RNA) where: Base-Base interactions energy: -274.386 where: short stacking energy: -124.784 Base-Backbone interact. energy: -0.009 local terms energy: -147.027494 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -365.981011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.981011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.981011 (E_RNA) where: Base-Base interactions energy: -242.313 where: short stacking energy: -105.945 Base-Backbone interact. energy: -0.227 local terms energy: -123.441490 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -346.991810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.991810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.991810 (E_RNA) where: Base-Base interactions energy: -220.365 where: short stacking energy: -86.875 Base-Backbone interact. energy: -0.641 local terms energy: -125.986057 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -331.862503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.862503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.862503 (E_RNA) where: Base-Base interactions energy: -214.818 where: short stacking energy: -92.070 Base-Backbone interact. energy: -0.245 local terms energy: -116.798799 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -286.915339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.915339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.915339 (E_RNA) where: Base-Base interactions energy: -181.694 where: short stacking energy: -78.472 Base-Backbone interact. energy: -0.561 local terms energy: -104.660252 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -14.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -262.835741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.835741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.835741 (E_RNA) where: Base-Base interactions energy: -172.312 where: short stacking energy: -72.304 Base-Backbone interact. energy: -1.253 local terms energy: -89.269906 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -8.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -211.373949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.373949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.373949 (E_RNA) where: Base-Base interactions energy: -115.285 where: short stacking energy: -55.541 Base-Backbone interact. energy: -0.525 local terms energy: -95.564894 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -527.204215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.204215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.204215 (E_RNA) where: Base-Base interactions energy: -349.588 where: short stacking energy: -150.604 Base-Backbone interact. energy: -0.482 local terms energy: -177.134204 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -488.693457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.693457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.693457 (E_RNA) where: Base-Base interactions energy: -344.084 where: short stacking energy: -130.248 Base-Backbone interact. energy: -1.758 local terms energy: -143.106879 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -494.897199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.897199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.897199 (E_RNA) where: Base-Base interactions energy: -346.429 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.420 local terms energy: -148.333572 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -432.673749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.673749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.673749 (E_RNA) where: Base-Base interactions energy: -292.820 where: short stacking energy: -123.711 Base-Backbone interact. energy: 0.440 local terms energy: -140.293505 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -387.005769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.005769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.005769 (E_RNA) where: Base-Base interactions energy: -245.493 where: short stacking energy: -121.201 Base-Backbone interact. energy: -1.206 local terms energy: -140.306935 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -33.802 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: 215 Temperature: 1.150000 Total energy: -345.641801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.641801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.641801 (E_RNA) where: Base-Base interactions energy: -222.996 where: short stacking energy: -105.822 Base-Backbone interact. energy: -0.890 local terms energy: -121.755908 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -351.722282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.722282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.722282 (E_RNA) where: Base-Base interactions energy: -228.702 where: short stacking energy: -106.965 Base-Backbone interact. energy: -0.263 local terms energy: -122.757045 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -283.632918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.632918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.632918 (E_RNA) where: Base-Base interactions energy: -168.986 where: short stacking energy: -72.914 Base-Backbone interact. energy: -0.663 local terms energy: -113.983741 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -11.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -285.665434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.665434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.665434 (E_RNA) where: Base-Base interactions energy: -193.652 where: short stacking energy: -82.009 Base-Backbone interact. energy: -0.365 local terms energy: -91.648424 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -192.463687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.463687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.463687 (E_RNA) where: Base-Base interactions energy: -112.695 where: short stacking energy: -56.074 Base-Backbone interact. energy: 0.187 local terms energy: -79.955948 where: bonds (distance) C4'-P energy: -10.428 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -533.910968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.910968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.910968 (E_RNA) where: Base-Base interactions energy: -365.490 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.959 local terms energy: -167.462446 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -486.588955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.588955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.588955 (E_RNA) where: Base-Base interactions energy: -342.482 where: short stacking energy: -138.948 Base-Backbone interact. energy: -0.698 local terms energy: -143.409104 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -34.578 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: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -478.690814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.690814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.690814 (E_RNA) where: Base-Base interactions energy: -333.667 where: short stacking energy: -130.070 Base-Backbone interact. energy: -1.323 local terms energy: -145.146128 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -442.573863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.573863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.573863 (E_RNA) where: Base-Base interactions energy: -300.518 where: short stacking energy: -128.032 Base-Backbone interact. energy: -0.256 local terms energy: -141.799908 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -378.653745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.653745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.653745 (E_RNA) where: Base-Base interactions energy: -251.399 where: short stacking energy: -115.429 Base-Backbone interact. energy: 0.177 local terms energy: -127.431649 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -28.108 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: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -347.537912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.537912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.537912 (E_RNA) where: Base-Base interactions energy: -217.375 where: short stacking energy: -96.173 Base-Backbone interact. energy: -0.455 local terms energy: -129.707855 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -354.822880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.822880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.822880 (E_RNA) where: Base-Base interactions energy: -238.593 where: short stacking energy: -108.850 Base-Backbone interact. energy: -0.064 local terms energy: -116.165474 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -297.163966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.163966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.163966 (E_RNA) where: Base-Base interactions energy: -202.162 where: short stacking energy: -86.359 Base-Backbone interact. energy: 3.020 local terms energy: -98.022271 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -13.428 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: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -251.859380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.859380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.859380 (E_RNA) where: Base-Base interactions energy: -139.264 where: short stacking energy: -66.633 Base-Backbone interact. energy: 0.318 local terms energy: -113.327665 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -204.790306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.790306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.790306 (E_RNA) where: Base-Base interactions energy: -112.418 where: short stacking energy: -57.309 Base-Backbone interact. energy: -0.524 local terms energy: -91.848561 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -14.207 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: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -544.827634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.827634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.827634 (E_RNA) where: Base-Base interactions energy: -367.365 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.001 local terms energy: -177.462285 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -486.281317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.281317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.281317 (E_RNA) where: Base-Base interactions energy: -345.087 where: short stacking energy: -127.679 Base-Backbone interact. energy: -0.837 local terms energy: -140.358100 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -493.821233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.821233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.821233 (E_RNA) where: Base-Base interactions energy: -348.455 where: short stacking energy: -141.221 Base-Backbone interact. energy: -0.782 local terms energy: -144.584542 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -445.223503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.223503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.223503 (E_RNA) where: Base-Base interactions energy: -302.364 where: short stacking energy: -142.822 Base-Backbone interact. energy: -0.477 local terms energy: -142.381838 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -404.273285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.273285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.273285 (E_RNA) where: Base-Base interactions energy: -265.615 where: short stacking energy: -128.380 Base-Backbone interact. energy: 0.039 local terms energy: -138.697829 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -351.841431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.841431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.841431 (E_RNA) where: Base-Base interactions energy: -234.172 where: short stacking energy: -106.219 Base-Backbone interact. energy: -0.855 local terms energy: -116.814372 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -318.995283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.995283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.995283 (E_RNA) where: Base-Base interactions energy: -202.149 where: short stacking energy: -88.323 Base-Backbone interact. energy: -0.286 local terms energy: -116.560580 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -308.594753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.594753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.594753 (E_RNA) where: Base-Base interactions energy: -200.708 where: short stacking energy: -80.292 Base-Backbone interact. energy: 0.278 local terms energy: -108.165222 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -15.631 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: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -259.125651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.125651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.125651 (E_RNA) where: Base-Base interactions energy: -157.134 where: short stacking energy: -82.094 Base-Backbone interact. energy: 0.681 local terms energy: -103.011679 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -13.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -220.652243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.652243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.652243 (E_RNA) where: Base-Base interactions energy: -131.614 where: short stacking energy: -73.807 Base-Backbone interact. energy: -1.248 local terms energy: -87.790274 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -13.592 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -523.395583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.395583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.395583 (E_RNA) where: Base-Base interactions energy: -352.120 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.016 local terms energy: -171.260115 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -502.152516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.152516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.152516 (E_RNA) where: Base-Base interactions energy: -354.381 where: short stacking energy: -135.511 Base-Backbone interact. energy: 2.704 local terms energy: -151.297024 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -486.159036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.159036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.159036 (E_RNA) where: Base-Base interactions energy: -346.805 where: short stacking energy: -137.216 Base-Backbone interact. energy: 3.898 local terms energy: -143.252347 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -16.331 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: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -429.741081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.741081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.741081 (E_RNA) where: Base-Base interactions energy: -281.887 where: short stacking energy: -119.348 Base-Backbone interact. energy: -0.460 local terms energy: -147.394798 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -353.845933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.845933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.845933 (E_RNA) where: Base-Base interactions energy: -231.192 where: short stacking energy: -96.777 Base-Backbone interact. energy: -0.370 local terms energy: -122.284093 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -353.053417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.053417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.053417 (E_RNA) where: Base-Base interactions energy: -224.251 where: short stacking energy: -98.662 Base-Backbone interact. energy: 1.927 local terms energy: -130.729400 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -27.567 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: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -314.245235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.245235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.245235 (E_RNA) where: Base-Base interactions energy: -201.419 where: short stacking energy: -88.037 Base-Backbone interact. energy: -3.086 local terms energy: -109.739607 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -15.506 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -321.573813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.573813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.573813 (E_RNA) where: Base-Base interactions energy: -217.692 where: short stacking energy: -88.959 Base-Backbone interact. energy: -0.461 local terms energy: -103.420468 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -19.034 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: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -248.009639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.009639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.009639 (E_RNA) where: Base-Base interactions energy: -150.248 where: short stacking energy: -75.181 Base-Backbone interact. energy: 0.109 local terms energy: -97.870403 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -207.704033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.704033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.704033 (E_RNA) where: Base-Base interactions energy: -121.657 where: short stacking energy: -64.710 Base-Backbone interact. energy: 0.434 local terms energy: -86.764270 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -527.680767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.680767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.680767 (E_RNA) where: Base-Base interactions energy: -370.913 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.484 local terms energy: -156.284658 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -496.462300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.462300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.462300 (E_RNA) where: Base-Base interactions energy: -343.727 where: short stacking energy: -132.788 Base-Backbone interact. energy: -0.487 local terms energy: -152.247608 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -38.568 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: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -478.943793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.943793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.943793 (E_RNA) where: Base-Base interactions energy: -334.369 where: short stacking energy: -127.656 Base-Backbone interact. energy: -0.146 local terms energy: -144.428616 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -433.039299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.039299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.039299 (E_RNA) where: Base-Base interactions energy: -288.289 where: short stacking energy: -128.936 Base-Backbone interact. energy: -0.289 local terms energy: -144.461998 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -353.233924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.233924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.233924 (E_RNA) where: Base-Base interactions energy: -242.592 where: short stacking energy: -94.066 Base-Backbone interact. energy: -0.662 local terms energy: -109.980387 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -13.906 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: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -378.750907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.750907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.750907 (E_RNA) where: Base-Base interactions energy: -261.837 where: short stacking energy: -107.412 Base-Backbone interact. energy: 2.747 local terms energy: -119.661666 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -25.352 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: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -302.993621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.993621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.993621 (E_RNA) where: Base-Base interactions energy: -183.346 where: short stacking energy: -88.884 Base-Backbone interact. energy: -0.450 local terms energy: -119.197605 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -283.796052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.796052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.796052 (E_RNA) where: Base-Base interactions energy: -168.471 where: short stacking energy: -91.158 Base-Backbone interact. energy: -1.343 local terms energy: -113.981357 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -311.742057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.742057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.742057 (E_RNA) where: Base-Base interactions energy: -211.066 where: short stacking energy: -90.752 Base-Backbone interact. energy: -1.242 local terms energy: -99.434117 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -209.279117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.279117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.279117 (E_RNA) where: Base-Base interactions energy: -130.558 where: short stacking energy: -66.727 Base-Backbone interact. energy: -0.564 local terms energy: -78.156572 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -531.535077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.535077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.535077 (E_RNA) where: Base-Base interactions energy: -371.100 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.668 local terms energy: -159.767090 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -494.422459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.422459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.422459 (E_RNA) where: Base-Base interactions energy: -352.178 where: short stacking energy: -131.306 Base-Backbone interact. energy: 0.347 local terms energy: -142.591784 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -36.380 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: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -450.414717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.414717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.414717 (E_RNA) where: Base-Base interactions energy: -306.817 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.180 local terms energy: -143.417520 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -38.024 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: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -485.243053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.243053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.243053 (E_RNA) where: Base-Base interactions energy: -347.240 where: short stacking energy: -128.659 Base-Backbone interact. energy: -2.285 local terms energy: -136.354424 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -381.889976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.889976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.889976 (E_RNA) where: Base-Base interactions energy: -254.930 where: short stacking energy: -107.549 Base-Backbone interact. energy: -1.175 local terms energy: -125.785519 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -28.855 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: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -337.045941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.045941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.045941 (E_RNA) where: Base-Base interactions energy: -220.616 where: short stacking energy: -102.634 Base-Backbone interact. energy: 0.375 local terms energy: -116.805027 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -291.779969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.779969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.779969 (E_RNA) where: Base-Base interactions energy: -195.264 where: short stacking energy: -84.957 Base-Backbone interact. energy: 0.012 local terms energy: -96.527730 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -255.378802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.378802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.378802 (E_RNA) where: Base-Base interactions energy: -151.952 where: short stacking energy: -78.006 Base-Backbone interact. energy: -0.270 local terms energy: -103.156490 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -10.597 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: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -282.197626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.197626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.197626 (E_RNA) where: Base-Base interactions energy: -182.175 where: short stacking energy: -71.876 Base-Backbone interact. energy: 1.281 local terms energy: -101.303879 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -11.806 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: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -190.887955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.887955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.887955 (E_RNA) where: Base-Base interactions energy: -92.247 where: short stacking energy: -52.434 Base-Backbone interact. energy: -0.279 local terms energy: -98.361917 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -527.849501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.849501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.849501 (E_RNA) where: Base-Base interactions energy: -368.782 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.623 local terms energy: -158.444446 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -492.237634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.237634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.237634 (E_RNA) where: Base-Base interactions energy: -352.629 where: short stacking energy: -140.667 Base-Backbone interact. energy: 2.035 local terms energy: -142.316918 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -442.563824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.563824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.563824 (E_RNA) where: Base-Base interactions energy: -299.403 where: short stacking energy: -126.558 Base-Backbone interact. energy: -0.186 local terms energy: -142.974907 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -477.379262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.379262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.379262 (E_RNA) where: Base-Base interactions energy: -349.783 where: short stacking energy: -134.649 Base-Backbone interact. energy: -0.286 local terms energy: -127.532278 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -403.239530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.239530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.239530 (E_RNA) where: Base-Base interactions energy: -268.345 where: short stacking energy: -121.732 Base-Backbone interact. energy: -0.289 local terms energy: -134.605286 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -33.571 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: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -324.345359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.345359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.345359 (E_RNA) where: Base-Base interactions energy: -208.406 where: short stacking energy: -86.357 Base-Backbone interact. energy: -0.444 local terms energy: -115.495120 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -281.347115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.347115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.347115 (E_RNA) where: Base-Base interactions energy: -179.112 where: short stacking energy: -81.578 Base-Backbone interact. energy: -0.272 local terms energy: -101.962348 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -293.028636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.028636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.028636 (E_RNA) where: Base-Base interactions energy: -189.230 where: short stacking energy: -91.520 Base-Backbone interact. energy: -0.234 local terms energy: -103.564562 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -21.501 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: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -280.701707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.701707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.701707 (E_RNA) where: Base-Base interactions energy: -170.638 where: short stacking energy: -71.745 Base-Backbone interact. energy: -0.708 local terms energy: -109.831967 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -14.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -191.331109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.331109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.331109 (E_RNA) where: Base-Base interactions energy: -120.379 where: short stacking energy: -57.824 Base-Backbone interact. energy: -0.543 local terms energy: -70.409344 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -0.607 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: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -542.479557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.479557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.479557 (E_RNA) where: Base-Base interactions energy: -368.425 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.253 local terms energy: -173.802197 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -497.648957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.648957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.648957 (E_RNA) where: Base-Base interactions energy: -350.671 where: short stacking energy: -131.858 Base-Backbone interact. energy: 1.163 local terms energy: -148.539463 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -487.293959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.293959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.293959 (E_RNA) where: Base-Base interactions energy: -343.355 where: short stacking energy: -137.266 Base-Backbone interact. energy: -2.119 local terms energy: -141.819988 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -449.813232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.813232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.813232 (E_RNA) where: Base-Base interactions energy: -311.703 where: short stacking energy: -131.037 Base-Backbone interact. energy: -0.187 local terms energy: -137.923497 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -32.269 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: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -388.985729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.985729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.985729 (E_RNA) where: Base-Base interactions energy: -269.567 where: short stacking energy: -115.206 Base-Backbone interact. energy: -0.423 local terms energy: -118.995153 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -329.616146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.616146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.616146 (E_RNA) where: Base-Base interactions energy: -205.497 where: short stacking energy: -95.765 Base-Backbone interact. energy: -0.695 local terms energy: -123.424286 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -302.081202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.081202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.081202 (E_RNA) where: Base-Base interactions energy: -197.560 where: short stacking energy: -91.599 Base-Backbone interact. energy: -0.368 local terms energy: -107.597177 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -15.528 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: 3.445 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -308.051899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.051899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.051899 (E_RNA) where: Base-Base interactions energy: -213.516 where: short stacking energy: -83.021 Base-Backbone interact. energy: -0.587 local terms energy: -93.948699 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -11.927 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -267.547163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.547163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.547163 (E_RNA) where: Base-Base interactions energy: -158.053 where: short stacking energy: -80.781 Base-Backbone interact. energy: -0.486 local terms energy: -109.007990 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -185.144921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.144921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.144921 (E_RNA) where: Base-Base interactions energy: -107.874 where: short stacking energy: -51.717 Base-Backbone interact. energy: -1.573 local terms energy: -75.698490 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -525.196095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.196095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.196095 (E_RNA) where: Base-Base interactions energy: -364.771 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.592 local terms energy: -159.833262 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -499.544592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.544592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.544592 (E_RNA) where: Base-Base interactions energy: -354.806 where: short stacking energy: -134.648 Base-Backbone interact. energy: -0.566 local terms energy: -146.028658 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -469.617979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.617979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.617979 (E_RNA) where: Base-Base interactions energy: -326.786 where: short stacking energy: -128.196 Base-Backbone interact. energy: -0.965 local terms energy: -142.314712 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -431.252634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.252634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.252634 (E_RNA) where: Base-Base interactions energy: -293.466 where: short stacking energy: -118.072 Base-Backbone interact. energy: -0.097 local terms energy: -137.688998 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -423.003625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.003625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.003625 (E_RNA) where: Base-Base interactions energy: -293.102 where: short stacking energy: -129.019 Base-Backbone interact. energy: -0.091 local terms energy: -130.074131 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -301.443481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.443481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.443481 (E_RNA) where: Base-Base interactions energy: -197.357 where: short stacking energy: -94.775 Base-Backbone interact. energy: -0.748 local terms energy: -103.337822 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -316.297897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.297897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.297897 (E_RNA) where: Base-Base interactions energy: -204.200 where: short stacking energy: -95.021 Base-Backbone interact. energy: 1.023 local terms energy: -113.121591 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -317.400973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.400973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.400973 (E_RNA) where: Base-Base interactions energy: -199.240 where: short stacking energy: -89.655 Base-Backbone interact. energy: -0.151 local terms energy: -118.010002 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -20.242 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: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -275.784684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.784684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.784684 (E_RNA) where: Base-Base interactions energy: -164.802 where: short stacking energy: -75.605 Base-Backbone interact. energy: -0.461 local terms energy: -110.521273 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -220.407589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.407589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.407589 (E_RNA) where: Base-Base interactions energy: -134.157 where: short stacking energy: -69.699 Base-Backbone interact. energy: -1.907 local terms energy: -84.342749 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -8.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -522.131968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.131968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.131968 (E_RNA) where: Base-Base interactions energy: -366.152 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.896 local terms energy: -155.083920 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -494.967048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.967048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.967048 (E_RNA) where: Base-Base interactions energy: -352.191 where: short stacking energy: -140.022 Base-Backbone interact. energy: 3.370 local terms energy: -146.146534 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -33.438 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: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -487.990355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.990355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.990355 (E_RNA) where: Base-Base interactions energy: -345.182 where: short stacking energy: -141.840 Base-Backbone interact. energy: 2.626 local terms energy: -145.433597 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -39.096 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: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -417.387359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.387359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.387359 (E_RNA) where: Base-Base interactions energy: -293.877 where: short stacking energy: -130.651 Base-Backbone interact. energy: -0.859 local terms energy: -122.651312 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -402.922835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.922835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.922835 (E_RNA) where: Base-Base interactions energy: -273.453 where: short stacking energy: -117.758 Base-Backbone interact. energy: -0.720 local terms energy: -128.749869 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -323.367388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.367388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.367388 (E_RNA) where: Base-Base interactions energy: -205.704 where: short stacking energy: -97.853 Base-Backbone interact. energy: 0.501 local terms energy: -118.163514 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -19.836 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: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -335.994194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.994194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.994194 (E_RNA) where: Base-Base interactions energy: -228.135 where: short stacking energy: -100.161 Base-Backbone interact. energy: -0.900 local terms energy: -106.959442 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -21.223 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: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -306.483584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.483584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.483584 (E_RNA) where: Base-Base interactions energy: -203.581 where: short stacking energy: -75.206 Base-Backbone interact. energy: 0.052 local terms energy: -102.955057 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -15.202 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: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -208.864435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.864435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.864435 (E_RNA) where: Base-Base interactions energy: -130.517 where: short stacking energy: -74.664 Base-Backbone interact. energy: -0.712 local terms energy: -77.635252 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -12.603 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: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -258.313376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.313376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.313376 (E_RNA) where: Base-Base interactions energy: -162.006 where: short stacking energy: -81.930 Base-Backbone interact. energy: -1.078 local terms energy: -95.229287 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -518.636619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.636619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.636619 (E_RNA) where: Base-Base interactions energy: -357.609 where: short stacking energy: -147.655 Base-Backbone interact. energy: -2.212 local terms energy: -158.815528 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -496.070047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.070047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.070047 (E_RNA) where: Base-Base interactions energy: -348.167 where: short stacking energy: -142.198 Base-Backbone interact. energy: -0.445 local terms energy: -147.457870 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -35.762 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: 225 Temperature: 1.000000 Total energy: -489.920496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.920496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.920496 (E_RNA) where: Base-Base interactions energy: -347.643 where: short stacking energy: -132.786 Base-Backbone interact. energy: -1.421 local terms energy: -140.856265 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -33.298 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: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -419.092642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.092642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.092642 (E_RNA) where: Base-Base interactions energy: -280.276 where: short stacking energy: -132.544 Base-Backbone interact. energy: 2.124 local terms energy: -140.940841 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -411.669686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.669686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.669686 (E_RNA) where: Base-Base interactions energy: -283.514 where: short stacking energy: -113.339 Base-Backbone interact. energy: 0.374 local terms energy: -128.529516 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -331.329321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.329321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.329321 (E_RNA) where: Base-Base interactions energy: -221.849 where: short stacking energy: -85.329 Base-Backbone interact. energy: -0.647 local terms energy: -108.833879 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -13.053 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -333.036383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.036383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.036383 (E_RNA) where: Base-Base interactions energy: -228.051 where: short stacking energy: -108.781 Base-Backbone interact. energy: -0.705 local terms energy: -104.279706 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -327.354384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.354384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.354384 (E_RNA) where: Base-Base interactions energy: -218.751 where: short stacking energy: -89.911 Base-Backbone interact. energy: -0.924 local terms energy: -107.679839 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -212.453680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.453680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.453680 (E_RNA) where: Base-Base interactions energy: -121.094 where: short stacking energy: -65.830 Base-Backbone interact. energy: -0.746 local terms energy: -90.614411 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -240.195695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.195695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.195695 (E_RNA) where: Base-Base interactions energy: -151.318 where: short stacking energy: -63.310 Base-Backbone interact. energy: 1.134 local terms energy: -90.011428 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -528.518678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.518678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.518678 (E_RNA) where: Base-Base interactions energy: -365.002 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.001 local terms energy: -163.516111 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -479.878875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.878875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.878875 (E_RNA) where: Base-Base interactions energy: -352.035 where: short stacking energy: -132.591 Base-Backbone interact. energy: -1.172 local terms energy: -128.097539 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -483.640937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.640937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.640937 (E_RNA) where: Base-Base interactions energy: -336.188 where: short stacking energy: -129.354 Base-Backbone interact. energy: -0.112 local terms energy: -147.341285 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -412.296168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.296168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.296168 (E_RNA) where: Base-Base interactions energy: -275.795 where: short stacking energy: -123.019 Base-Backbone interact. energy: -0.935 local terms energy: -135.566576 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -405.399036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.399036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.399036 (E_RNA) where: Base-Base interactions energy: -282.249 where: short stacking energy: -110.478 Base-Backbone interact. energy: -0.438 local terms energy: -122.711786 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -26.204 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: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -327.691076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.691076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.691076 (E_RNA) where: Base-Base interactions energy: -215.667 where: short stacking energy: -98.027 Base-Backbone interact. energy: -0.484 local terms energy: -111.540183 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -326.708063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.708063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.708063 (E_RNA) where: Base-Base interactions energy: -210.706 where: short stacking energy: -95.020 Base-Backbone interact. energy: -0.117 local terms energy: -115.884571 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -307.842832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.842832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.842832 (E_RNA) where: Base-Base interactions energy: -197.714 where: short stacking energy: -86.699 Base-Backbone interact. energy: -1.115 local terms energy: -109.014117 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -6.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -216.917922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.917922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.917922 (E_RNA) where: Base-Base interactions energy: -137.857 where: short stacking energy: -64.063 Base-Backbone interact. energy: -0.347 local terms energy: -78.713943 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: 0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -193.956309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.956309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.956309 (E_RNA) where: Base-Base interactions energy: -106.444 where: short stacking energy: -59.075 Base-Backbone interact. energy: 0.110 local terms energy: -90.026442 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -534.993357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.993357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.993357 (E_RNA) where: Base-Base interactions energy: -377.240 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.810 local terms energy: -156.943739 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -44.573 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: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -486.699934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.699934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.699934 (E_RNA) where: Base-Base interactions energy: -339.471 where: short stacking energy: -138.800 Base-Backbone interact. energy: -2.185 local terms energy: -145.044349 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -489.607396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.607396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.607396 (E_RNA) where: Base-Base interactions energy: -345.536 where: short stacking energy: -129.119 Base-Backbone interact. energy: -3.817 local terms energy: -140.255246 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -435.265669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.265669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.265669 (E_RNA) where: Base-Base interactions energy: -293.445 where: short stacking energy: -127.443 Base-Backbone interact. energy: -0.389 local terms energy: -141.432033 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -378.747477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.747477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.747477 (E_RNA) where: Base-Base interactions energy: -262.107 where: short stacking energy: -106.134 Base-Backbone interact. energy: 0.409 local terms energy: -117.048920 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -23.688 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: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -337.386015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.386015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.386015 (E_RNA) where: Base-Base interactions energy: -212.040 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.240 local terms energy: -125.106105 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -22.633 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: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -303.844225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.844225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.844225 (E_RNA) where: Base-Base interactions energy: -193.084 where: short stacking energy: -80.313 Base-Backbone interact. energy: -0.170 local terms energy: -111.040696 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -331.673644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.673644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.673644 (E_RNA) where: Base-Base interactions energy: -223.836 where: short stacking energy: -110.521 Base-Backbone interact. energy: -0.695 local terms energy: -107.142126 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -139.757938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.757938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.757938 (E_RNA) where: Base-Base interactions energy: -56.426 where: short stacking energy: -47.819 Base-Backbone interact. energy: -1.044 local terms energy: -82.288200 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -190.265595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.265595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.265595 (E_RNA) where: Base-Base interactions energy: -93.808 where: short stacking energy: -48.462 Base-Backbone interact. energy: -0.542 local terms energy: -95.915549 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -532.765682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.765682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.765682 (E_RNA) where: Base-Base interactions energy: -380.621 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.094 local terms energy: -152.049969 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -499.151071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.151071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.151071 (E_RNA) where: Base-Base interactions energy: -348.938 where: short stacking energy: -141.551 Base-Backbone interact. energy: 0.544 local terms energy: -151.074158 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -494.862049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.862049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.862049 (E_RNA) where: Base-Base interactions energy: -348.384 where: short stacking energy: -131.523 Base-Backbone interact. energy: -1.581 local terms energy: -145.294629 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -426.483851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.483851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.483851 (E_RNA) where: Base-Base interactions energy: -295.257 where: short stacking energy: -131.732 Base-Backbone interact. energy: -0.168 local terms energy: -131.058959 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -383.464577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.464577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.464577 (E_RNA) where: Base-Base interactions energy: -255.889 where: short stacking energy: -101.472 Base-Backbone interact. energy: -0.548 local terms energy: -127.209182 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -332.339634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.339634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.339634 (E_RNA) where: Base-Base interactions energy: -206.002 where: short stacking energy: -96.875 Base-Backbone interact. energy: -1.429 local terms energy: -124.907934 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -335.328889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.328889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.328889 (E_RNA) where: Base-Base interactions energy: -226.848 where: short stacking energy: -102.658 Base-Backbone interact. energy: -0.063 local terms energy: -108.417655 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -296.612871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.612871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.612871 (E_RNA) where: Base-Base interactions energy: -196.588 where: short stacking energy: -79.882 Base-Backbone interact. energy: -0.650 local terms energy: -99.374566 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -12.501 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: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -196.805336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.805336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.805336 (E_RNA) where: Base-Base interactions energy: -109.005 where: short stacking energy: -60.997 Base-Backbone interact. energy: -0.369 local terms energy: -87.431496 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -133.589433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.589433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.589433 (E_RNA) where: Base-Base interactions energy: -52.803 where: short stacking energy: -48.065 Base-Backbone interact. energy: 0.797 local terms energy: -81.583360 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -13.653 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: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -528.145776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.145776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.145776 (E_RNA) where: Base-Base interactions energy: -371.556 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.367 local terms energy: -156.222802 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -477.539265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.539265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.539265 (E_RNA) where: Base-Base interactions energy: -326.264 where: short stacking energy: -133.611 Base-Backbone interact. energy: -2.386 local terms energy: -149.917627 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -480.534517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.534517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.534517 (E_RNA) where: Base-Base interactions energy: -339.523 where: short stacking energy: -135.952 Base-Backbone interact. energy: -0.213 local terms energy: -142.675230 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -432.368014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.368014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.368014 (E_RNA) where: Base-Base interactions energy: -296.055 where: short stacking energy: -135.099 Base-Backbone interact. energy: 0.163 local terms energy: -136.476854 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -35.122 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: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -393.476968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.476968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.476968 (E_RNA) where: Base-Base interactions energy: -258.660 where: short stacking energy: -109.946 Base-Backbone interact. energy: -0.101 local terms energy: -134.715573 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -21.287 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: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -340.347987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.347987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.347987 (E_RNA) where: Base-Base interactions energy: -234.247 where: short stacking energy: -102.537 Base-Backbone interact. energy: -0.681 local terms energy: -105.419716 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -19.070 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: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -334.225081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.225081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.225081 (E_RNA) where: Base-Base interactions energy: -213.316 where: short stacking energy: -91.250 Base-Backbone interact. energy: -1.897 local terms energy: -119.011783 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -23.146 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: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -297.540375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.540375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.540375 (E_RNA) where: Base-Base interactions energy: -184.803 where: short stacking energy: -71.695 Base-Backbone interact. energy: 1.522 local terms energy: -114.259050 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -18.169 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: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -227.416354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.416354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.416354 (E_RNA) where: Base-Base interactions energy: -114.695 where: short stacking energy: -70.883 Base-Backbone interact. energy: 0.262 local terms energy: -112.983877 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -7.775 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: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -138.482073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.482073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.482073 (E_RNA) where: Base-Base interactions energy: -55.989 where: short stacking energy: -41.738 Base-Backbone interact. energy: -0.431 local terms energy: -82.061542 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -4.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -525.233013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.233013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.233013 (E_RNA) where: Base-Base interactions energy: -366.247 where: short stacking energy: -152.973 Base-Backbone interact. energy: -1.007 local terms energy: -157.979256 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -47.415 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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -484.003096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.003096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.003096 (E_RNA) where: Base-Base interactions energy: -338.815 where: short stacking energy: -127.323 Base-Backbone interact. energy: -0.538 local terms energy: -145.705637 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -478.537507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.537507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.537507 (E_RNA) where: Base-Base interactions energy: -341.132 where: short stacking energy: -140.136 Base-Backbone interact. energy: 2.846 local terms energy: -140.252271 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -427.609369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.609369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.609369 (E_RNA) where: Base-Base interactions energy: -290.544 where: short stacking energy: -129.084 Base-Backbone interact. energy: -0.693 local terms energy: -136.371791 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -34.277 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: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -367.462121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.462121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.462121 (E_RNA) where: Base-Base interactions energy: -246.316 where: short stacking energy: -111.233 Base-Backbone interact. energy: -1.437 local terms energy: -119.708604 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -23.785 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: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -369.256940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.256940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.256940 (E_RNA) where: Base-Base interactions energy: -245.667 where: short stacking energy: -104.912 Base-Backbone interact. energy: 0.277 local terms energy: -123.866527 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -308.362301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.362301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.362301 (E_RNA) where: Base-Base interactions energy: -189.539 where: short stacking energy: -84.713 Base-Backbone interact. energy: 0.525 local terms energy: -119.348197 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -24.253 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -324.653259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.653259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.653259 (E_RNA) where: Base-Base interactions energy: -222.360 where: short stacking energy: -84.934 Base-Backbone interact. energy: -0.563 local terms energy: -101.730304 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -14.005 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: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -188.088044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.088044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.088044 (E_RNA) where: Base-Base interactions energy: -112.933 where: short stacking energy: -59.535 Base-Backbone interact. energy: 0.110 local terms energy: -76.115123 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: 3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -135.144662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.144662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.144662 (E_RNA) where: Base-Base interactions energy: -59.645 where: short stacking energy: -53.938 Base-Backbone interact. energy: -1.037 local terms energy: -74.462013 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: 3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -536.469800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.469800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.469800 (E_RNA) where: Base-Base interactions energy: -375.018 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.006 local terms energy: -161.446635 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -474.418307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.418307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.418307 (E_RNA) where: Base-Base interactions energy: -324.249 where: short stacking energy: -126.913 Base-Backbone interact. energy: -2.280 local terms energy: -148.159220 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -489.380406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.380406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.380406 (E_RNA) where: Base-Base interactions energy: -336.945 where: short stacking energy: -128.276 Base-Backbone interact. energy: -0.641 local terms energy: -152.239098 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -428.765225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.765225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.765225 (E_RNA) where: Base-Base interactions energy: -282.510 where: short stacking energy: -124.666 Base-Backbone interact. energy: 1.493 local terms energy: -147.747528 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -35.371 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: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -356.033988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.033988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.033988 (E_RNA) where: Base-Base interactions energy: -219.223 where: short stacking energy: -99.729 Base-Backbone interact. energy: -1.435 local terms energy: -135.376128 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -19.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -322.407400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.407400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.407400 (E_RNA) where: Base-Base interactions energy: -202.427 where: short stacking energy: -88.553 Base-Backbone interact. energy: -0.215 local terms energy: -119.765181 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -22.679 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: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -368.232190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.232190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.232190 (E_RNA) where: Base-Base interactions energy: -259.736 where: short stacking energy: -108.711 Base-Backbone interact. energy: -0.277 local terms energy: -109.503213 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -310.774611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.774611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.774611 (E_RNA) where: Base-Base interactions energy: -203.291 where: short stacking energy: -84.596 Base-Backbone interact. energy: -1.417 local terms energy: -106.066171 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -19.398 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: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -189.627834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.627834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.627834 (E_RNA) where: Base-Base interactions energy: -93.970 where: short stacking energy: -55.680 Base-Backbone interact. energy: -0.418 local terms energy: -96.203143 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: 0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -122.430582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.430582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.430582 (E_RNA) where: Base-Base interactions energy: -48.826 where: short stacking energy: -47.923 Base-Backbone interact. energy: -0.257 local terms energy: -75.112142 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -9.820 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: 2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -529.258563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.258563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.258563 (E_RNA) where: Base-Base interactions energy: -375.427 where: short stacking energy: -153.347 Base-Backbone interact. energy: -1.062 local terms energy: -152.769342 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -488.007246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.007246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.007246 (E_RNA) where: Base-Base interactions energy: -333.250 where: short stacking energy: -138.780 Base-Backbone interact. energy: -0.682 local terms energy: -154.075544 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -486.954375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.954375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.954375 (E_RNA) where: Base-Base interactions energy: -352.821 where: short stacking energy: -133.467 Base-Backbone interact. energy: 1.347 local terms energy: -139.729620 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -419.455252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.455252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.455252 (E_RNA) where: Base-Base interactions energy: -270.297 where: short stacking energy: -130.808 Base-Backbone interact. energy: -0.304 local terms energy: -148.854458 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -354.527362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.527362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.527362 (E_RNA) where: Base-Base interactions energy: -240.719 where: short stacking energy: -111.462 Base-Backbone interact. energy: -0.442 local terms energy: -113.366403 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -328.432950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.432950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.432950 (E_RNA) where: Base-Base interactions energy: -201.103 where: short stacking energy: -86.069 Base-Backbone interact. energy: -4.771 local terms energy: -122.559262 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -15.306 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: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -323.790883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.790883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.790883 (E_RNA) where: Base-Base interactions energy: -224.245 where: short stacking energy: -101.729 Base-Backbone interact. energy: -1.422 local terms energy: -98.124454 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -20.140 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: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -351.129827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.129827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.129827 (E_RNA) where: Base-Base interactions energy: -241.228 where: short stacking energy: -98.354 Base-Backbone interact. energy: -0.207 local terms energy: -109.695168 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -4.311 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -138.655382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.655382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.655382 (E_RNA) where: Base-Base interactions energy: -50.456 where: short stacking energy: -33.384 Base-Backbone interact. energy: -0.712 local terms energy: -87.487706 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: 1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -157.363100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.363100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.363100 (E_RNA) where: Base-Base interactions energy: -67.034 where: short stacking energy: -36.352 Base-Backbone interact. energy: -1.402 local terms energy: -88.927101 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: 4.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -535.206751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.206751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.206751 (E_RNA) where: Base-Base interactions energy: -369.098 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.620 local terms energy: -165.488301 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -478.210691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.210691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.210691 (E_RNA) where: Base-Base interactions energy: -328.105 where: short stacking energy: -121.351 Base-Backbone interact. energy: -0.812 local terms energy: -149.293729 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -33.555 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: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -474.884155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.884155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.884155 (E_RNA) where: Base-Base interactions energy: -327.205 where: short stacking energy: -119.897 Base-Backbone interact. energy: -1.164 local terms energy: -146.514556 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -30.617 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: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -367.704867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.704867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.704867 (E_RNA) where: Base-Base interactions energy: -251.087 where: short stacking energy: -105.163 Base-Backbone interact. energy: -0.430 local terms energy: -116.188374 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -396.987821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.987821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.987821 (E_RNA) where: Base-Base interactions energy: -281.300 where: short stacking energy: -120.043 Base-Backbone interact. energy: -0.798 local terms energy: -114.889741 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -346.698504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.698504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.698504 (E_RNA) where: Base-Base interactions energy: -229.672 where: short stacking energy: -102.560 Base-Backbone interact. energy: -0.962 local terms energy: -116.065070 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -22.646 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: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -311.247173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.247173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.247173 (E_RNA) where: Base-Base interactions energy: -194.689 where: short stacking energy: -70.044 Base-Backbone interact. energy: -0.244 local terms energy: -116.677504 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -15.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -356.361143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.361143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.361143 (E_RNA) where: Base-Base interactions energy: -240.631 where: short stacking energy: -104.190 Base-Backbone interact. energy: 0.974 local terms energy: -116.703325 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -123.992749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.992749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.992749 (E_RNA) where: Base-Base interactions energy: -38.462 where: short stacking energy: -30.213 Base-Backbone interact. energy: -0.840 local terms energy: -84.690889 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -0.265 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: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -158.798415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.798415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.798415 (E_RNA) where: Base-Base interactions energy: -65.058 where: short stacking energy: -45.033 Base-Backbone interact. energy: -0.745 local terms energy: -93.582293 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -539.609069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.609069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.609069 (E_RNA) where: Base-Base interactions energy: -380.383 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.929 local terms energy: -158.296486 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -52.010 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: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -490.460023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.460023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.460023 (E_RNA) where: Base-Base interactions energy: -356.548 where: short stacking energy: -136.018 Base-Backbone interact. energy: 1.050 local terms energy: -134.961598 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -482.508370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.508370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.508370 (E_RNA) where: Base-Base interactions energy: -333.387 where: short stacking energy: -122.708 Base-Backbone interact. energy: 0.616 local terms energy: -149.737468 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -36.721 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: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -366.723414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.723414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.723414 (E_RNA) where: Base-Base interactions energy: -237.588 where: short stacking energy: -116.120 Base-Backbone interact. energy: 0.318 local terms energy: -129.453382 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -28.311 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: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -417.666950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.666950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.666950 (E_RNA) where: Base-Base interactions energy: -273.401 where: short stacking energy: -125.654 Base-Backbone interact. energy: -0.130 local terms energy: -144.656155 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -332.087028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.087028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.087028 (E_RNA) where: Base-Base interactions energy: -216.123 where: short stacking energy: -92.506 Base-Backbone interact. energy: -0.547 local terms energy: -115.541644 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -320.997749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.997749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.997749 (E_RNA) where: Base-Base interactions energy: -215.843 where: short stacking energy: -83.506 Base-Backbone interact. energy: -0.361 local terms energy: -105.701393 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -14.371 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: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -278.891368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.891368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.891368 (E_RNA) where: Base-Base interactions energy: -158.201 where: short stacking energy: -77.217 Base-Backbone interact. energy: 3.350 local terms energy: -124.041081 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -153.557548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.557548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.557548 (E_RNA) where: Base-Base interactions energy: -60.819 where: short stacking energy: -47.220 Base-Backbone interact. energy: -0.952 local terms energy: -91.787315 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: 2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -137.781000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.781000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.781000 (E_RNA) where: Base-Base interactions energy: -49.229 where: short stacking energy: -43.558 Base-Backbone interact. energy: -0.096 local terms energy: -88.455891 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: 2.578 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: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -528.415636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.415636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.415636 (E_RNA) where: Base-Base interactions energy: -361.434 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.034 local terms energy: -166.947743 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -488.539220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.539220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.539220 (E_RNA) where: Base-Base interactions energy: -351.082 where: short stacking energy: -136.861 Base-Backbone interact. energy: 1.081 local terms energy: -138.538253 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -493.448605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.448605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.448605 (E_RNA) where: Base-Base interactions energy: -347.858 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.636 local terms energy: -145.795837 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -425.197387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.197387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.197387 (E_RNA) where: Base-Base interactions energy: -284.166 where: short stacking energy: -131.379 Base-Backbone interact. energy: -0.092 local terms energy: -140.939499 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -36.842 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: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -351.779238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.779238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.779238 (E_RNA) where: Base-Base interactions energy: -228.762 where: short stacking energy: -94.527 Base-Backbone interact. energy: 2.371 local terms energy: -125.388867 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -18.690 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: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -317.948630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.948630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.948630 (E_RNA) where: Base-Base interactions energy: -211.040 where: short stacking energy: -83.899 Base-Backbone interact. energy: 1.380 local terms energy: -110.462862 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -342.962827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.962827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.962827 (E_RNA) where: Base-Base interactions energy: -233.251 where: short stacking energy: -80.646 Base-Backbone interact. energy: 0.713 local terms energy: -110.424213 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -11.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -272.658676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.658676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.658676 (E_RNA) where: Base-Base interactions energy: -163.646 where: short stacking energy: -92.256 Base-Backbone interact. energy: 0.529 local terms energy: -109.541535 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -144.433711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.433711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.433711 (E_RNA) where: Base-Base interactions energy: -50.052 where: short stacking energy: -40.084 Base-Backbone interact. energy: -0.416 local terms energy: -93.965634 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -5.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -129.553921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.553921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.553921 (E_RNA) where: Base-Base interactions energy: -41.587 where: short stacking energy: -30.137 Base-Backbone interact. energy: -0.544 local terms energy: -87.422685 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: 0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -517.415681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.415681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.415681 (E_RNA) where: Base-Base interactions energy: -358.128 where: short stacking energy: -143.880 Base-Backbone interact. energy: -0.009 local terms energy: -159.278776 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -490.028750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.028750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.028750 (E_RNA) where: Base-Base interactions energy: -352.387 where: short stacking energy: -138.120 Base-Backbone interact. energy: 0.038 local terms energy: -137.680129 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -432.319678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.319678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.319678 (E_RNA) where: Base-Base interactions energy: -284.793 where: short stacking energy: -132.216 Base-Backbone interact. energy: 0.024 local terms energy: -147.550579 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -38.623 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: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -479.799672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.799672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.799672 (E_RNA) where: Base-Base interactions energy: -331.745 where: short stacking energy: -135.636 Base-Backbone interact. energy: -1.618 local terms energy: -146.599067 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -366.194127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.194127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.194127 (E_RNA) where: Base-Base interactions energy: -234.029 where: short stacking energy: -110.781 Base-Backbone interact. energy: -0.232 local terms energy: -131.933029 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -26.674 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: 236 Temperature: 1.150000 Total energy: -322.297790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.297790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.297790 (E_RNA) where: Base-Base interactions energy: -199.658 where: short stacking energy: -94.658 Base-Backbone interact. energy: -0.873 local terms energy: -122.018586 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -317.851887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.851887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.851887 (E_RNA) where: Base-Base interactions energy: -219.263 where: short stacking energy: -94.782 Base-Backbone interact. energy: 2.950 local terms energy: -101.539220 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -292.998563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.998563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.998563 (E_RNA) where: Base-Base interactions energy: -188.398 where: short stacking energy: -85.927 Base-Backbone interact. energy: -0.860 local terms energy: -103.740384 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -140.945985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.945985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.945985 (E_RNA) where: Base-Base interactions energy: -59.681 where: short stacking energy: -42.995 Base-Backbone interact. energy: 0.459 local terms energy: -81.771201 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -12.965 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: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -124.481717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.481717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.481717 (E_RNA) where: Base-Base interactions energy: -40.015 where: short stacking energy: -39.298 Base-Backbone interact. energy: -1.295 local terms energy: -83.171723 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: 0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -512.632007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.632007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.632007 (E_RNA) where: Base-Base interactions energy: -351.745 where: short stacking energy: -150.332 Base-Backbone interact. energy: -0.620 local terms energy: -160.267181 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -482.328402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.328402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.328402 (E_RNA) where: Base-Base interactions energy: -332.515 where: short stacking energy: -134.675 Base-Backbone interact. energy: -0.177 local terms energy: -149.857186 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -445.999001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.999001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.999001 (E_RNA) where: Base-Base interactions energy: -296.208 where: short stacking energy: -127.071 Base-Backbone interact. energy: -0.111 local terms energy: -149.679786 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -460.216406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.216406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.216406 (E_RNA) where: Base-Base interactions energy: -313.426 where: short stacking energy: -124.516 Base-Backbone interact. energy: -1.840 local terms energy: -144.950448 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -35.943 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: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -353.667690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.667690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.667690 (E_RNA) where: Base-Base interactions energy: -227.872 where: short stacking energy: -105.208 Base-Backbone interact. energy: -1.070 local terms energy: -124.725682 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -337.998082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.998082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.998082 (E_RNA) where: Base-Base interactions energy: -226.486 where: short stacking energy: -93.734 Base-Backbone interact. energy: -2.340 local terms energy: -109.550169 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -15.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -325.025803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.025803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.025803 (E_RNA) where: Base-Base interactions energy: -212.710 where: short stacking energy: -93.201 Base-Backbone interact. energy: -2.569 local terms energy: -109.746550 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -284.213632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.213632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.213632 (E_RNA) where: Base-Base interactions energy: -178.985 where: short stacking energy: -83.237 Base-Backbone interact. energy: -0.491 local terms energy: -104.822667 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -7.148 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: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -187.937960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.937960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.937960 (E_RNA) where: Base-Base interactions energy: -97.955 where: short stacking energy: -48.061 Base-Backbone interact. energy: -0.482 local terms energy: -89.500442 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -6.494 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: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -146.384928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.384928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.384928 (E_RNA) where: Base-Base interactions energy: -51.023 where: short stacking energy: -42.615 Base-Backbone interact. energy: -0.894 local terms energy: -94.467919 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -489.091886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.091886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.091886 (E_RNA) where: Base-Base interactions energy: -337.584 where: short stacking energy: -135.892 Base-Backbone interact. energy: -1.443 local terms energy: -150.552201 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -506.317514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.317514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.317514 (E_RNA) where: Base-Base interactions energy: -349.365 where: short stacking energy: -149.648 Base-Backbone interact. energy: -1.028 local terms energy: -155.924750 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -48.029 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: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -442.022595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.022595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.022595 (E_RNA) where: Base-Base interactions energy: -305.444 where: short stacking energy: -127.652 Base-Backbone interact. energy: -0.523 local terms energy: -136.055285 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -402.903341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.903341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.903341 (E_RNA) where: Base-Base interactions energy: -279.843 where: short stacking energy: -121.324 Base-Backbone interact. energy: -0.183 local terms energy: -122.877936 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -32.587 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: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -362.650416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.650416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.650416 (E_RNA) where: Base-Base interactions energy: -237.398 where: short stacking energy: -107.530 Base-Backbone interact. energy: -1.316 local terms energy: -123.936404 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -345.103760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.103760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.103760 (E_RNA) where: Base-Base interactions energy: -209.073 where: short stacking energy: -93.510 Base-Backbone interact. energy: -0.447 local terms energy: -135.584046 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -343.185395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.185395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.185395 (E_RNA) where: Base-Base interactions energy: -211.557 where: short stacking energy: -99.844 Base-Backbone interact. energy: -0.168 local terms energy: -131.460743 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -269.864530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.864530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.864530 (E_RNA) where: Base-Base interactions energy: -171.599 where: short stacking energy: -73.381 Base-Backbone interact. energy: 2.840 local terms energy: -101.105013 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -221.962520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.962520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.962520 (E_RNA) where: Base-Base interactions energy: -123.321 where: short stacking energy: -65.655 Base-Backbone interact. energy: -1.304 local terms energy: -97.337098 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -15.275 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -134.138477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.138477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.138477 (E_RNA) where: Base-Base interactions energy: -41.859 where: short stacking energy: -35.944 Base-Backbone interact. energy: -0.358 local terms energy: -91.921163 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: 0.776 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: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -492.034300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.034300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.034300 (E_RNA) where: Base-Base interactions energy: -351.745 where: short stacking energy: -140.357 Base-Backbone interact. energy: -0.457 local terms energy: -140.903553 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -513.070597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.070597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.070597 (E_RNA) where: Base-Base interactions energy: -354.976 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.616 local terms energy: -157.478814 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -447.649402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.649402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.649402 (E_RNA) where: Base-Base interactions energy: -315.622 where: short stacking energy: -125.531 Base-Backbone interact. energy: 0.197 local terms energy: -132.349352 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -21.561 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: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -397.296871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.296871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.296871 (E_RNA) where: Base-Base interactions energy: -268.528 where: short stacking energy: -120.829 Base-Backbone interact. energy: 0.233 local terms energy: -129.001355 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -395.452286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.452286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.452286 (E_RNA) where: Base-Base interactions energy: -253.665 where: short stacking energy: -118.872 Base-Backbone interact. energy: -0.630 local terms energy: -141.157124 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -362.871295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.871295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.871295 (E_RNA) where: Base-Base interactions energy: -232.835 where: short stacking energy: -107.017 Base-Backbone interact. energy: -0.084 local terms energy: -129.952812 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -331.861518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.861518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.861518 (E_RNA) where: Base-Base interactions energy: -215.225 where: short stacking energy: -87.438 Base-Backbone interact. energy: -0.998 local terms energy: -115.638879 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -15.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -290.415456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.415456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.415456 (E_RNA) where: Base-Base interactions energy: -185.765 where: short stacking energy: -90.338 Base-Backbone interact. energy: -0.315 local terms energy: -104.662018 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -206.344681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.344681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.344681 (E_RNA) where: Base-Base interactions energy: -121.990 where: short stacking energy: -66.738 Base-Backbone interact. energy: -0.592 local terms energy: -83.762955 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -4.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -139.642687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.642687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.642687 (E_RNA) where: Base-Base interactions energy: -54.976 where: short stacking energy: -46.708 Base-Backbone interact. energy: -0.833 local terms energy: -84.244924 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -521.555571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.555571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.555571 (E_RNA) where: Base-Base interactions energy: -355.041 where: short stacking energy: -150.014 Base-Backbone interact. energy: 0.016 local terms energy: -166.530453 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -486.021375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.021375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.021375 (E_RNA) where: Base-Base interactions energy: -346.604 where: short stacking energy: -142.802 Base-Backbone interact. energy: -1.372 local terms energy: -138.305900 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -485.596540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.596540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.596540 (E_RNA) where: Base-Base interactions energy: -348.983 where: short stacking energy: -138.191 Base-Backbone interact. energy: -1.554 local terms energy: -136.172494 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -35.121 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: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -394.432692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.432692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.432692 (E_RNA) where: Base-Base interactions energy: -255.468 where: short stacking energy: -112.770 Base-Backbone interact. energy: -0.998 local terms energy: -137.967220 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -22.639 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: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -403.656654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.656654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.656654 (E_RNA) where: Base-Base interactions energy: -274.858 where: short stacking energy: -121.431 Base-Backbone interact. energy: -0.120 local terms energy: -128.678263 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -354.220039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.220039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.220039 (E_RNA) where: Base-Base interactions energy: -229.435 where: short stacking energy: -102.117 Base-Backbone interact. energy: 0.805 local terms energy: -125.589443 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -321.594290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.594290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.594290 (E_RNA) where: Base-Base interactions energy: -193.671 where: short stacking energy: -110.038 Base-Backbone interact. energy: -0.610 local terms energy: -129.865027 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.552 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -320.195854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.195854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.195854 (E_RNA) where: Base-Base interactions energy: -220.911 where: short stacking energy: -99.487 Base-Backbone interact. energy: 3.839 local terms energy: -103.123767 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -12.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -212.717908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.717908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.717908 (E_RNA) where: Base-Base interactions energy: -121.590 where: short stacking energy: -67.781 Base-Backbone interact. energy: -0.231 local terms energy: -90.897081 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -139.296639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.296639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.296639 (E_RNA) where: Base-Base interactions energy: -47.254 where: short stacking energy: -45.597 Base-Backbone interact. energy: -0.387 local terms energy: -91.681197 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: 1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -525.958015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.958015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.958015 (E_RNA) where: Base-Base interactions energy: -364.304 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.006 local terms energy: -161.648771 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -478.918739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.918739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.918739 (E_RNA) where: Base-Base interactions energy: -335.438 where: short stacking energy: -117.657 Base-Backbone interact. energy: 0.947 local terms energy: -144.427111 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -30.040 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: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -483.793999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.793999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.793999 (E_RNA) where: Base-Base interactions energy: -346.559 where: short stacking energy: -135.103 Base-Backbone interact. energy: -0.429 local terms energy: -136.805984 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -410.916571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.916571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.916571 (E_RNA) where: Base-Base interactions energy: -278.087 where: short stacking energy: -122.780 Base-Backbone interact. energy: -0.725 local terms energy: -132.105131 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -383.946738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.946738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.946738 (E_RNA) where: Base-Base interactions energy: -259.582 where: short stacking energy: -108.231 Base-Backbone interact. energy: -0.202 local terms energy: -124.162883 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -355.913792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.913792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.913792 (E_RNA) where: Base-Base interactions energy: -240.205 where: short stacking energy: -102.058 Base-Backbone interact. energy: -0.451 local terms energy: -115.257877 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -293.303135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.303135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.303135 (E_RNA) where: Base-Base interactions energy: -166.409 where: short stacking energy: -89.090 Base-Backbone interact. energy: -0.236 local terms energy: -126.658493 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -325.328163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.328163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.328163 (E_RNA) where: Base-Base interactions energy: -210.827 where: short stacking energy: -86.247 Base-Backbone interact. energy: 1.375 local terms energy: -115.876155 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -212.889120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.889120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.889120 (E_RNA) where: Base-Base interactions energy: -106.771 where: short stacking energy: -55.416 Base-Backbone interact. energy: -0.242 local terms energy: -105.876585 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -117.947478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.947478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.947478 (E_RNA) where: Base-Base interactions energy: -36.875 where: short stacking energy: -35.351 Base-Backbone interact. energy: -0.047 local terms energy: -81.025081 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -525.588080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.588080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.588080 (E_RNA) where: Base-Base interactions energy: -364.410 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.745 local terms energy: -160.550361 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -484.618688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.618688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.618688 (E_RNA) where: Base-Base interactions energy: -334.869 where: short stacking energy: -142.974 Base-Backbone interact. energy: -0.587 local terms energy: -149.162630 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -475.137829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.137829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.137829 (E_RNA) where: Base-Base interactions energy: -335.868 where: short stacking energy: -131.715 Base-Backbone interact. energy: -0.955 local terms energy: -138.315207 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -409.508165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.508165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.508165 (E_RNA) where: Base-Base interactions energy: -271.717 where: short stacking energy: -134.138 Base-Backbone interact. energy: -0.027 local terms energy: -137.764239 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -39.464 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: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -371.573066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.573066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.573066 (E_RNA) where: Base-Base interactions energy: -251.749 where: short stacking energy: -104.203 Base-Backbone interact. energy: -0.267 local terms energy: -119.557243 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -21.821 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: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -331.888367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.888367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.888367 (E_RNA) where: Base-Base interactions energy: -218.596 where: short stacking energy: -89.454 Base-Backbone interact. energy: 0.278 local terms energy: -113.570128 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -16.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -302.377899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.377899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.377899 (E_RNA) where: Base-Base interactions energy: -193.618 where: short stacking energy: -85.003 Base-Backbone interact. energy: 2.076 local terms energy: -110.835806 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -269.689757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.689757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.689757 (E_RNA) where: Base-Base interactions energy: -164.330 where: short stacking energy: -92.939 Base-Backbone interact. energy: -0.276 local terms energy: -105.083273 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -130.767455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.767455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.767455 (E_RNA) where: Base-Base interactions energy: -43.019 where: short stacking energy: -41.855 Base-Backbone interact. energy: -1.208 local terms energy: -86.540664 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -187.600204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.600204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.600204 (E_RNA) where: Base-Base interactions energy: -97.996 where: short stacking energy: -64.490 Base-Backbone interact. energy: 0.209 local terms energy: -89.813283 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -9.168 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: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -542.868747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.868747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.868747 (E_RNA) where: Base-Base interactions energy: -372.684 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.017 local terms energy: -170.167896 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -480.162700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.162700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.162700 (E_RNA) where: Base-Base interactions energy: -337.749 where: short stacking energy: -123.696 Base-Backbone interact. energy: -0.575 local terms energy: -141.838987 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -37.142 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: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -470.318580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.318580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.318580 (E_RNA) where: Base-Base interactions energy: -330.134 where: short stacking energy: -125.119 Base-Backbone interact. energy: -0.326 local terms energy: -139.859345 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -434.009128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.009128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.009128 (E_RNA) where: Base-Base interactions energy: -287.735 where: short stacking energy: -119.463 Base-Backbone interact. energy: -0.876 local terms energy: -145.397894 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -31.108 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: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -369.636785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.636785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.636785 (E_RNA) where: Base-Base interactions energy: -250.124 where: short stacking energy: -108.300 Base-Backbone interact. energy: 0.119 local terms energy: -120.178256 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -338.930644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.930644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.930644 (E_RNA) where: Base-Base interactions energy: -218.697 where: short stacking energy: -94.939 Base-Backbone interact. energy: -0.556 local terms energy: -119.677376 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -313.743667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.743667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.743667 (E_RNA) where: Base-Base interactions energy: -197.232 where: short stacking energy: -88.661 Base-Backbone interact. energy: 1.224 local terms energy: -117.735578 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -272.391675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.391675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.391675 (E_RNA) where: Base-Base interactions energy: -167.980 where: short stacking energy: -77.395 Base-Backbone interact. energy: 0.934 local terms energy: -105.345634 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -140.247137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.247137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.247137 (E_RNA) where: Base-Base interactions energy: -45.039 where: short stacking energy: -43.186 Base-Backbone interact. energy: -0.374 local terms energy: -94.834068 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -186.612696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.612696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.612696 (E_RNA) where: Base-Base interactions energy: -99.933 where: short stacking energy: -58.236 Base-Backbone interact. energy: 0.437 local terms energy: -87.673995 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -524.725908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.725908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.725908 (E_RNA) where: Base-Base interactions energy: -362.326 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.165 local terms energy: -162.321312 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -490.031059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.031059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.031059 (E_RNA) where: Base-Base interactions energy: -345.014 where: short stacking energy: -132.260 Base-Backbone interact. energy: -0.515 local terms energy: -144.502168 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -462.616565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.616565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.616565 (E_RNA) where: Base-Base interactions energy: -322.170 where: short stacking energy: -124.871 Base-Backbone interact. energy: 1.062 local terms energy: -141.508157 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -33.170 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: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -405.830085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.830085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.830085 (E_RNA) where: Base-Base interactions energy: -272.274 where: short stacking energy: -120.573 Base-Backbone interact. energy: -1.638 local terms energy: -131.918046 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -380.143540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.143540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.143540 (E_RNA) where: Base-Base interactions energy: -257.636 where: short stacking energy: -101.467 Base-Backbone interact. energy: -0.554 local terms energy: -122.180799 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -321.607682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.607682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.607682 (E_RNA) where: Base-Base interactions energy: -206.393 where: short stacking energy: -90.983 Base-Backbone interact. energy: -1.139 local terms energy: -114.076276 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -14.562 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: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -322.906739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.906739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.906739 (E_RNA) where: Base-Base interactions energy: -197.038 where: short stacking energy: -83.958 Base-Backbone interact. energy: -0.129 local terms energy: -125.740445 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -257.784513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.784513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.784513 (E_RNA) where: Base-Base interactions energy: -139.659 where: short stacking energy: -70.969 Base-Backbone interact. energy: -1.591 local terms energy: -116.534131 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -210.042217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.042217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.042217 (E_RNA) where: Base-Base interactions energy: -114.524 where: short stacking energy: -62.804 Base-Backbone interact. energy: 0.075 local terms energy: -95.592857 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -16.943 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: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -163.238717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.238717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.238717 (E_RNA) where: Base-Base interactions energy: -84.248 where: short stacking energy: -41.055 Base-Backbone interact. energy: -0.171 local terms energy: -78.820101 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: 2.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -526.986078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.986078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.986078 (E_RNA) where: Base-Base interactions energy: -359.668 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.201 local terms energy: -167.116971 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -505.532842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.532842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.532842 (E_RNA) where: Base-Base interactions energy: -362.567 where: short stacking energy: -142.457 Base-Backbone interact. energy: -0.194 local terms energy: -142.771623 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -470.373565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.373565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.373565 (E_RNA) where: Base-Base interactions energy: -331.136 where: short stacking energy: -124.528 Base-Backbone interact. energy: 0.358 local terms energy: -139.596006 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -403.401772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.401772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.401772 (E_RNA) where: Base-Base interactions energy: -275.130 where: short stacking energy: -117.513 Base-Backbone interact. energy: -0.247 local terms energy: -128.126404 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -408.528089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.528089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.528089 (E_RNA) where: Base-Base interactions energy: -265.481 where: short stacking energy: -120.704 Base-Backbone interact. energy: -0.116 local terms energy: -144.491121 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -350.540894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.540894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.540894 (E_RNA) where: Base-Base interactions energy: -215.771 where: short stacking energy: -97.785 Base-Backbone interact. energy: -1.238 local terms energy: -133.532351 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -317.919168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.919168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.919168 (E_RNA) where: Base-Base interactions energy: -193.249 where: short stacking energy: -80.397 Base-Backbone interact. energy: -1.453 local terms energy: -123.218049 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -264.459131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.459131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.459131 (E_RNA) where: Base-Base interactions energy: -149.282 where: short stacking energy: -73.879 Base-Backbone interact. energy: -0.366 local terms energy: -114.810977 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -20.124 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: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -232.366340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.366340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.366340 (E_RNA) where: Base-Base interactions energy: -134.139 where: short stacking energy: -59.401 Base-Backbone interact. energy: -0.786 local terms energy: -97.441093 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -2.289 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: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -232.881980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.881980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.881980 (E_RNA) where: Base-Base interactions energy: -136.064 where: short stacking energy: -58.947 Base-Backbone interact. energy: -1.023 local terms energy: -95.794423 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -12.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -507.939572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.939572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.939572 (E_RNA) where: Base-Base interactions energy: -360.396 where: short stacking energy: -139.735 Base-Backbone interact. energy: -0.708 local terms energy: -146.835914 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -517.097354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.097354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.097354 (E_RNA) where: Base-Base interactions energy: -365.108 where: short stacking energy: -147.596 Base-Backbone interact. energy: -0.628 local terms energy: -151.360907 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -464.312034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.312034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.312034 (E_RNA) where: Base-Base interactions energy: -327.207 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.722 local terms energy: -137.253761 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -379.065251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.065251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.065251 (E_RNA) where: Base-Base interactions energy: -251.115 where: short stacking energy: -106.514 Base-Backbone interact. energy: -0.148 local terms energy: -129.204636 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -23.813 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: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -415.597275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.597275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.597275 (E_RNA) where: Base-Base interactions energy: -270.134 where: short stacking energy: -133.388 Base-Backbone interact. energy: -0.003 local terms energy: -145.459697 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -37.840 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: 246 Temperature: 1.150000 Total energy: -340.181630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.181630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.181630 (E_RNA) where: Base-Base interactions energy: -212.417 where: short stacking energy: -99.683 Base-Backbone interact. energy: -0.671 local terms energy: -127.092888 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -26.021 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: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -291.007412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.007412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.007412 (E_RNA) where: Base-Base interactions energy: -170.624 where: short stacking energy: -82.599 Base-Backbone interact. energy: -2.391 local terms energy: -117.992333 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -312.711121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.711121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.711121 (E_RNA) where: Base-Base interactions energy: -206.808 where: short stacking energy: -80.052 Base-Backbone interact. energy: -1.605 local terms energy: -104.298341 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -15.256 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: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -224.834332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.834332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.834332 (E_RNA) where: Base-Base interactions energy: -133.502 where: short stacking energy: -54.056 Base-Backbone interact. energy: -0.808 local terms energy: -90.524229 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -12.681 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: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -197.559328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.559328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.559328 (E_RNA) where: Base-Base interactions energy: -108.573 where: short stacking energy: -51.701 Base-Backbone interact. energy: -1.131 local terms energy: -87.855219 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: 3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -508.306359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.306359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.306359 (E_RNA) where: Base-Base interactions energy: -357.648 where: short stacking energy: -138.170 Base-Backbone interact. energy: -1.699 local terms energy: -148.959572 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -518.055411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.055411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.055411 (E_RNA) where: Base-Base interactions energy: -358.493 where: short stacking energy: -157.420 Base-Backbone interact. energy: -1.656 local terms energy: -158.130306 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -476.597173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.597173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.597173 (E_RNA) where: Base-Base interactions energy: -337.789 where: short stacking energy: -133.760 Base-Backbone interact. energy: 1.033 local terms energy: -140.931828 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -429.609740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.609740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.609740 (E_RNA) where: Base-Base interactions energy: -286.050 where: short stacking energy: -109.883 Base-Backbone interact. energy: -0.151 local terms energy: -143.408471 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -370.831374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.831374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.831374 (E_RNA) where: Base-Base interactions energy: -249.055 where: short stacking energy: -108.218 Base-Backbone interact. energy: -0.848 local terms energy: -121.122979 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -355.260412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.260412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.260412 (E_RNA) where: Base-Base interactions energy: -235.629 where: short stacking energy: -115.508 Base-Backbone interact. energy: -0.491 local terms energy: -119.140297 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -269.589641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.589641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.589641 (E_RNA) where: Base-Base interactions energy: -162.617 where: short stacking energy: -74.524 Base-Backbone interact. energy: -0.452 local terms energy: -106.521273 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -8.219 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: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -288.315753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.315753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.315753 (E_RNA) where: Base-Base interactions energy: -181.514 where: short stacking energy: -79.722 Base-Backbone interact. energy: 0.581 local terms energy: -107.382329 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -13.165 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: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -213.551411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.551411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.551411 (E_RNA) where: Base-Base interactions energy: -112.138 where: short stacking energy: -59.699 Base-Backbone interact. energy: -0.357 local terms energy: -101.055934 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -20.129 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -219.166236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.166236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.166236 (E_RNA) where: Base-Base interactions energy: -124.981 where: short stacking energy: -62.622 Base-Backbone interact. energy: 1.141 local terms energy: -95.325936 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -525.560168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.560168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.560168 (E_RNA) where: Base-Base interactions energy: -368.908 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.165 local terms energy: -156.486941 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.669 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: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -508.363005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.363005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.363005 (E_RNA) where: Base-Base interactions energy: -356.579 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.311 local terms energy: -151.473153 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -474.807834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.807834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.807834 (E_RNA) where: Base-Base interactions energy: -346.252 where: short stacking energy: -125.689 Base-Backbone interact. energy: -0.568 local terms energy: -127.987509 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -436.438012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.438012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.438012 (E_RNA) where: Base-Base interactions energy: -291.519 where: short stacking energy: -146.194 Base-Backbone interact. energy: -0.284 local terms energy: -144.816230 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -342.061181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.061181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.061181 (E_RNA) where: Base-Base interactions energy: -230.775 where: short stacking energy: -98.830 Base-Backbone interact. energy: -0.481 local terms energy: -110.805603 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -378.532238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.532238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.532238 (E_RNA) where: Base-Base interactions energy: -261.118 where: short stacking energy: -111.025 Base-Backbone interact. energy: 0.340 local terms energy: -118.403647 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -320.592496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.592496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.592496 (E_RNA) where: Base-Base interactions energy: -196.659 where: short stacking energy: -94.384 Base-Backbone interact. energy: -1.240 local terms energy: -122.694250 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -271.930434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.930434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.930434 (E_RNA) where: Base-Base interactions energy: -160.418 where: short stacking energy: -77.923 Base-Backbone interact. energy: -0.556 local terms energy: -110.956037 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -210.810595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.810595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.810595 (E_RNA) where: Base-Base interactions energy: -117.453 where: short stacking energy: -60.524 Base-Backbone interact. energy: -0.969 local terms energy: -92.388389 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: 1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -180.013992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.013992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.013992 (E_RNA) where: Base-Base interactions energy: -88.501 where: short stacking energy: -48.348 Base-Backbone interact. energy: -1.391 local terms energy: -90.121470 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -19.638 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: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -512.267788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.267788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.267788 (E_RNA) where: Base-Base interactions energy: -356.257 where: short stacking energy: -146.319 Base-Backbone interact. energy: -0.014 local terms energy: -155.996223 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -498.347174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.347174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.347174 (E_RNA) where: Base-Base interactions energy: -355.659 where: short stacking energy: -135.451 Base-Backbone interact. energy: 1.411 local terms energy: -144.098897 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -37.138 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: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -460.526723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.526723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.526723 (E_RNA) where: Base-Base interactions energy: -317.036 where: short stacking energy: -127.674 Base-Backbone interact. energy: -0.700 local terms energy: -142.790845 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -449.405245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.405245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.405245 (E_RNA) where: Base-Base interactions energy: -305.005 where: short stacking energy: -135.441 Base-Backbone interact. energy: -0.233 local terms energy: -144.168031 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -348.325213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.325213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.325213 (E_RNA) where: Base-Base interactions energy: -221.817 where: short stacking energy: -111.013 Base-Backbone interact. energy: -0.294 local terms energy: -126.213740 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -361.382858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.382858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.382858 (E_RNA) where: Base-Base interactions energy: -233.606 where: short stacking energy: -103.411 Base-Backbone interact. energy: -0.735 local terms energy: -127.041742 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -325.006996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.006996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.006996 (E_RNA) where: Base-Base interactions energy: -208.679 where: short stacking energy: -97.011 Base-Backbone interact. energy: -0.971 local terms energy: -115.658713 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -297.201871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.201871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.201871 (E_RNA) where: Base-Base interactions energy: -182.305 where: short stacking energy: -97.094 Base-Backbone interact. energy: 0.149 local terms energy: -115.046126 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -235.506951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.506951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.506951 (E_RNA) where: Base-Base interactions energy: -117.505 where: short stacking energy: -68.377 Base-Backbone interact. energy: 0.051 local terms energy: -118.052626 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -14.189 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: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -206.002797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.002797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.002797 (E_RNA) where: Base-Base interactions energy: -110.198 where: short stacking energy: -56.123 Base-Backbone interact. energy: -0.458 local terms energy: -95.346842 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -5.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -503.589096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.589096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.589096 (E_RNA) where: Base-Base interactions energy: -355.070 where: short stacking energy: -136.225 Base-Backbone interact. energy: 2.717 local terms energy: -151.235776 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -35.229 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: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -502.987103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.987103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.987103 (E_RNA) where: Base-Base interactions energy: -347.351 where: short stacking energy: -139.531 Base-Backbone interact. energy: -0.379 local terms energy: -155.256761 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -473.573427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.573427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.573427 (E_RNA) where: Base-Base interactions energy: -335.210 where: short stacking energy: -135.916 Base-Backbone interact. energy: -0.585 local terms energy: -137.778343 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -445.253361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.253361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.253361 (E_RNA) where: Base-Base interactions energy: -296.365 where: short stacking energy: -145.558 Base-Backbone interact. energy: -1.097 local terms energy: -147.791352 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -366.704153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.704153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.704153 (E_RNA) where: Base-Base interactions energy: -240.158 where: short stacking energy: -110.920 Base-Backbone interact. energy: -0.497 local terms energy: -126.048413 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -25.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -342.699877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.699877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.699877 (E_RNA) where: Base-Base interactions energy: -221.360 where: short stacking energy: -104.863 Base-Backbone interact. energy: -0.186 local terms energy: -121.597733 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -20.904 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: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -312.163429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.163429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.163429 (E_RNA) where: Base-Base interactions energy: -186.764 where: short stacking energy: -87.939 Base-Backbone interact. energy: -0.512 local terms energy: -124.888070 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -19.279 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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -293.608830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.608830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.608830 (E_RNA) where: Base-Base interactions energy: -183.165 where: short stacking energy: -97.275 Base-Backbone interact. energy: -0.391 local terms energy: -110.456168 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -194.088314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.088314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.088314 (E_RNA) where: Base-Base interactions energy: -97.978 where: short stacking energy: -52.105 Base-Backbone interact. energy: -0.515 local terms energy: -95.595572 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -239.418089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.418089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.418089 (E_RNA) where: Base-Base interactions energy: -138.856 where: short stacking energy: -59.607 Base-Backbone interact. energy: 1.458 local terms energy: -102.019339 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -8.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -492.222247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.222247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.222247 (E_RNA) where: Base-Base interactions energy: -360.777 where: short stacking energy: -134.656 Base-Backbone interact. energy: -0.106 local terms energy: -131.339197 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -517.158995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.158995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.158995 (E_RNA) where: Base-Base interactions energy: -357.003 where: short stacking energy: -164.066 Base-Backbone interact. energy: 0.277 local terms energy: -160.433055 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -464.269975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.269975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.269975 (E_RNA) where: Base-Base interactions energy: -330.937 where: short stacking energy: -127.915 Base-Backbone interact. energy: 1.361 local terms energy: -134.694678 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -33.675 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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -424.682053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.682053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.682053 (E_RNA) where: Base-Base interactions energy: -293.580 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.183 local terms energy: -131.280686 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -383.018428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.018428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.018428 (E_RNA) where: Base-Base interactions energy: -266.025 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.255 local terms energy: -117.156390 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -324.205792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.205792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.205792 (E_RNA) where: Base-Base interactions energy: -208.942 where: short stacking energy: -94.503 Base-Backbone interact. energy: -0.602 local terms energy: -114.661929 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -17.311 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -322.682304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.682304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.682304 (E_RNA) where: Base-Base interactions energy: -200.335 where: short stacking energy: -91.901 Base-Backbone interact. energy: -0.245 local terms energy: -122.102696 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -267.742382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.742382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.742382 (E_RNA) where: Base-Base interactions energy: -179.821 where: short stacking energy: -79.653 Base-Backbone interact. energy: 1.502 local terms energy: -89.423963 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -8.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -213.838332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.838332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.838332 (E_RNA) where: Base-Base interactions energy: -115.650 where: short stacking energy: -72.960 Base-Backbone interact. energy: -0.198 local terms energy: -97.990550 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -194.716505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.716505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.716505 (E_RNA) where: Base-Base interactions energy: -101.433 where: short stacking energy: -44.190 Base-Backbone interact. energy: 0.435 local terms energy: -93.717769 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -4.279 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: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -526.045695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.045695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.045695 (E_RNA) where: Base-Base interactions energy: -364.825 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.418 local terms energy: -160.802469 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -500.093129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.093129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.093129 (E_RNA) where: Base-Base interactions energy: -357.481 where: short stacking energy: -133.115 Base-Backbone interact. energy: 0.746 local terms energy: -143.358425 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -38.541 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: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -437.367245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.367245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.367245 (E_RNA) where: Base-Base interactions energy: -290.086 where: short stacking energy: -134.790 Base-Backbone interact. energy: -0.058 local terms energy: -147.222760 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -462.564979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.564979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.564979 (E_RNA) where: Base-Base interactions energy: -316.474 where: short stacking energy: -119.926 Base-Backbone interact. energy: -2.238 local terms energy: -143.852743 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -349.111434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.111434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.111434 (E_RNA) where: Base-Base interactions energy: -224.938 where: short stacking energy: -103.909 Base-Backbone interact. energy: 0.850 local terms energy: -125.023688 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -25.312 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: 252 Temperature: 1.150000 Total energy: -378.574336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.574336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.574336 (E_RNA) where: Base-Base interactions energy: -247.831 where: short stacking energy: -99.299 Base-Backbone interact. energy: 0.360 local terms energy: -131.103929 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -25.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -265.427431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.427431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.427431 (E_RNA) where: Base-Base interactions energy: -167.529 where: short stacking energy: -82.557 Base-Backbone interact. energy: 0.545 local terms energy: -101.091571 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -315.217735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.217735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.217735 (E_RNA) where: Base-Base interactions energy: -208.273 where: short stacking energy: -99.347 Base-Backbone interact. energy: 0.604 local terms energy: -107.606131 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -195.285298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.285298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.285298 (E_RNA) where: Base-Base interactions energy: -120.153 where: short stacking energy: -54.962 Base-Backbone interact. energy: -0.503 local terms energy: -74.630065 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -209.543910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.543910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.543910 (E_RNA) where: Base-Base interactions energy: -119.280 where: short stacking energy: -66.660 Base-Backbone interact. energy: -0.474 local terms energy: -90.204455 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -539.225784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.225784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.225784 (E_RNA) where: Base-Base interactions energy: -370.261 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.404 local terms energy: -169.454217 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -496.024395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.024395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.024395 (E_RNA) where: Base-Base interactions energy: -355.186 where: short stacking energy: -143.192 Base-Backbone interact. energy: -0.151 local terms energy: -140.687230 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -454.821430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.821430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.821430 (E_RNA) where: Base-Base interactions energy: -309.382 where: short stacking energy: -135.500 Base-Backbone interact. energy: 0.071 local terms energy: -145.510951 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -455.155137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.155137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.155137 (E_RNA) where: Base-Base interactions energy: -325.037 where: short stacking energy: -127.727 Base-Backbone interact. energy: -1.733 local terms energy: -128.384567 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -342.576623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.576623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.576623 (E_RNA) where: Base-Base interactions energy: -224.522 where: short stacking energy: -101.724 Base-Backbone interact. energy: -0.376 local terms energy: -117.677907 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -374.758503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.758503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.758503 (E_RNA) where: Base-Base interactions energy: -259.895 where: short stacking energy: -112.446 Base-Backbone interact. energy: 0.127 local terms energy: -114.991052 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -263.642109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.642109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.642109 (E_RNA) where: Base-Base interactions energy: -149.815 where: short stacking energy: -73.301 Base-Backbone interact. energy: 0.165 local terms energy: -113.992559 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -18.251 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: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -313.850449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.850449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.850449 (E_RNA) where: Base-Base interactions energy: -205.173 where: short stacking energy: -83.307 Base-Backbone interact. energy: 2.324 local terms energy: -111.001571 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -14.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -129.629825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.629825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.629825 (E_RNA) where: Base-Base interactions energy: -50.573 where: short stacking energy: -33.292 Base-Backbone interact. energy: 2.055 local terms energy: -81.112179 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -141.737693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.737693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.737693 (E_RNA) where: Base-Base interactions energy: -52.777 where: short stacking energy: -24.197 Base-Backbone interact. energy: -0.552 local terms energy: -88.408801 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: 4.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -509.853980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.853980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.853980 (E_RNA) where: Base-Base interactions energy: -363.753 where: short stacking energy: -139.043 Base-Backbone interact. energy: -0.939 local terms energy: -145.162000 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -38.590 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: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -520.700373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.700373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.700373 (E_RNA) where: Base-Base interactions energy: -352.874 where: short stacking energy: -150.485 Base-Backbone interact. energy: -0.856 local terms energy: -166.970512 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -479.422684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.422684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.422684 (E_RNA) where: Base-Base interactions energy: -345.615 where: short stacking energy: -138.308 Base-Backbone interact. energy: -0.582 local terms energy: -133.680319 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -425.530725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.530725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.530725 (E_RNA) where: Base-Base interactions energy: -297.721 where: short stacking energy: -141.180 Base-Backbone interact. energy: -0.138 local terms energy: -127.671604 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -377.735978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.735978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.735978 (E_RNA) where: Base-Base interactions energy: -262.602 where: short stacking energy: -97.939 Base-Backbone interact. energy: -0.679 local terms energy: -114.454845 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -335.332157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.332157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.332157 (E_RNA) where: Base-Base interactions energy: -222.100 where: short stacking energy: -104.495 Base-Backbone interact. energy: -0.375 local terms energy: -112.856716 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -15.419 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: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -318.046859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.046859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.046859 (E_RNA) where: Base-Base interactions energy: -216.546 where: short stacking energy: -103.065 Base-Backbone interact. energy: 0.046 local terms energy: -101.546901 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -18.344 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: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -259.186807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.186807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.186807 (E_RNA) where: Base-Base interactions energy: -155.417 where: short stacking energy: -84.229 Base-Backbone interact. energy: -0.268 local terms energy: -103.501797 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -146.147598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.147598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.147598 (E_RNA) where: Base-Base interactions energy: -63.611 where: short stacking energy: -24.873 Base-Backbone interact. energy: -0.568 local terms energy: -81.968923 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: 3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -126.040313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.040313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.040313 (E_RNA) where: Base-Base interactions energy: -52.966 where: short stacking energy: -40.357 Base-Backbone interact. energy: -0.606 local terms energy: -72.468407 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: 2.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -517.285372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.285372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.285372 (E_RNA) where: Base-Base interactions energy: -372.833 where: short stacking energy: -145.897 Base-Backbone interact. energy: -0.624 local terms energy: -143.828466 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -523.896393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.896393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.896393 (E_RNA) where: Base-Base interactions energy: -362.132 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.594 local terms energy: -161.170540 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -466.283249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.283249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.283249 (E_RNA) where: Base-Base interactions energy: -334.074 where: short stacking energy: -131.108 Base-Backbone interact. energy: -0.425 local terms energy: -131.784249 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -419.391236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.391236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.391236 (E_RNA) where: Base-Base interactions energy: -275.917 where: short stacking energy: -116.247 Base-Backbone interact. energy: 0.826 local terms energy: -145.224255 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -356.974313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.974313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.974313 (E_RNA) where: Base-Base interactions energy: -236.895 where: short stacking energy: -109.648 Base-Backbone interact. energy: -0.669 local terms energy: -119.409584 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -25.082 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: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -354.490641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.490641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.490641 (E_RNA) where: Base-Base interactions energy: -237.537 where: short stacking energy: -105.258 Base-Backbone interact. energy: -0.388 local terms energy: -116.565352 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -27.272 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -309.194123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.194123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.194123 (E_RNA) where: Base-Base interactions energy: -199.902 where: short stacking energy: -82.925 Base-Backbone interact. energy: -0.292 local terms energy: -109.000357 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -14.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -271.056183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.056183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.056183 (E_RNA) where: Base-Base interactions energy: -167.904 where: short stacking energy: -79.789 Base-Backbone interact. energy: 0.398 local terms energy: -104.107121 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -147.901221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.901221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.901221 (E_RNA) where: Base-Base interactions energy: -62.731 where: short stacking energy: -36.993 Base-Backbone interact. energy: -0.983 local terms energy: -85.641056 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -14.680 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: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -132.325061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.325061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.325061 (E_RNA) where: Base-Base interactions energy: -50.223 where: short stacking energy: -38.182 Base-Backbone interact. energy: 0.056 local terms energy: -85.320917 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: 0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -525.025619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.025619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.025619 (E_RNA) where: Base-Base interactions energy: -366.560 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.791 local terms energy: -157.674025 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -496.812197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.812197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.812197 (E_RNA) where: Base-Base interactions energy: -356.711 where: short stacking energy: -138.724 Base-Backbone interact. energy: -1.447 local terms energy: -138.654447 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -499.243348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.243348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.243348 (E_RNA) where: Base-Base interactions energy: -349.868 where: short stacking energy: -137.810 Base-Backbone interact. energy: -0.143 local terms energy: -149.569668 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -408.514943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.514943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.514943 (E_RNA) where: Base-Base interactions energy: -285.809 where: short stacking energy: -117.252 Base-Backbone interact. energy: -0.487 local terms energy: -122.219186 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -362.646231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.646231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.646231 (E_RNA) where: Base-Base interactions energy: -246.031 where: short stacking energy: -119.594 Base-Backbone interact. energy: -0.018 local terms energy: -116.596991 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -9.809 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -354.775803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.775803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.775803 (E_RNA) where: Base-Base interactions energy: -238.191 where: short stacking energy: -104.852 Base-Backbone interact. energy: 0.114 local terms energy: -116.699335 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -328.352043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.352043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.352043 (E_RNA) where: Base-Base interactions energy: -204.461 where: short stacking energy: -85.609 Base-Backbone interact. energy: 0.010 local terms energy: -123.901631 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -15.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -278.994123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.994123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.994123 (E_RNA) where: Base-Base interactions energy: -169.660 where: short stacking energy: -87.433 Base-Backbone interact. energy: 0.469 local terms energy: -109.802971 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -15.675 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: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -137.199213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.199213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.199213 (E_RNA) where: Base-Base interactions energy: -67.798 where: short stacking energy: -43.068 Base-Backbone interact. energy: -0.028 local terms energy: -69.372795 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: 7.265 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: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -130.197648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.197648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.197648 (E_RNA) where: Base-Base interactions energy: -54.131 where: short stacking energy: -47.100 Base-Backbone interact. energy: -0.087 local terms energy: -75.978879 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -2.527 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -527.373179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.373179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.373179 (E_RNA) where: Base-Base interactions energy: -363.167 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.014 local terms energy: -164.192340 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -501.515519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.515519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.515519 (E_RNA) where: Base-Base interactions energy: -356.846 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.880 local terms energy: -143.788667 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -486.537798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.537798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.537798 (E_RNA) where: Base-Base interactions energy: -345.342 where: short stacking energy: -132.596 Base-Backbone interact. energy: 1.180 local terms energy: -142.376263 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -396.768882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.768882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.768882 (E_RNA) where: Base-Base interactions energy: -267.125 where: short stacking energy: -111.705 Base-Backbone interact. energy: 0.098 local terms energy: -129.742009 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -378.853889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.853889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.853889 (E_RNA) where: Base-Base interactions energy: -254.231 where: short stacking energy: -124.397 Base-Backbone interact. energy: 1.417 local terms energy: -126.178607 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -361.982533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.982533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.982533 (E_RNA) where: Base-Base interactions energy: -238.711 where: short stacking energy: -97.596 Base-Backbone interact. energy: -1.276 local terms energy: -121.995882 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -27.387 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: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -323.853069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.853069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.853069 (E_RNA) where: Base-Base interactions energy: -201.341 where: short stacking energy: -84.881 Base-Backbone interact. energy: -1.230 local terms energy: -121.282666 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -286.836454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.836454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.836454 (E_RNA) where: Base-Base interactions energy: -174.480 where: short stacking energy: -77.607 Base-Backbone interact. energy: -1.437 local terms energy: -111.499371 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -17.922 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: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -159.888981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.888981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.888981 (E_RNA) where: Base-Base interactions energy: -68.932 where: short stacking energy: -53.819 Base-Backbone interact. energy: 0.039 local terms energy: -90.995577 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: 1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -146.641489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.641489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.641489 (E_RNA) where: Base-Base interactions energy: -66.497 where: short stacking energy: -32.997 Base-Backbone interact. energy: 2.066 local terms energy: -82.696210 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: 0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -521.271070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.271070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.271070 (E_RNA) where: Base-Base interactions energy: -361.568 where: short stacking energy: -151.285 Base-Backbone interact. energy: -0.142 local terms energy: -159.560492 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -482.349777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.349777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.349777 (E_RNA) where: Base-Base interactions energy: -343.294 where: short stacking energy: -128.459 Base-Backbone interact. energy: -0.901 local terms energy: -138.154177 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -35.668 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: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -492.247064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.247064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.247064 (E_RNA) where: Base-Base interactions energy: -356.286 where: short stacking energy: -131.197 Base-Backbone interact. energy: -0.258 local terms energy: -135.875254 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -412.856146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.856146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.856146 (E_RNA) where: Base-Base interactions energy: -281.185 where: short stacking energy: -114.414 Base-Backbone interact. energy: -0.292 local terms energy: -131.379861 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -375.703490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.703490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.703490 (E_RNA) where: Base-Base interactions energy: -247.818 where: short stacking energy: -104.809 Base-Backbone interact. energy: -0.490 local terms energy: -127.395956 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -24.614 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: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -341.091385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.091385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.091385 (E_RNA) where: Base-Base interactions energy: -224.094 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.376 local terms energy: -118.789072 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -311.520192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.520192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.520192 (E_RNA) where: Base-Base interactions energy: -201.358 where: short stacking energy: -89.810 Base-Backbone interact. energy: -0.954 local terms energy: -109.208501 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -11.760 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -295.061768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.061768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.061768 (E_RNA) where: Base-Base interactions energy: -179.522 where: short stacking energy: -80.070 Base-Backbone interact. energy: -1.283 local terms energy: -114.257151 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -13.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -167.587606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.587606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.587606 (E_RNA) where: Base-Base interactions energy: -80.463 where: short stacking energy: -45.340 Base-Backbone interact. energy: -0.223 local terms energy: -86.901346 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -136.656376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.656376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.656376 (E_RNA) where: Base-Base interactions energy: -47.471 where: short stacking energy: -40.528 Base-Backbone interact. energy: 0.096 local terms energy: -89.282188 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: 3.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -522.019755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.019755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.019755 (E_RNA) where: Base-Base interactions energy: -355.720 where: short stacking energy: -146.262 Base-Backbone interact. energy: -1.797 local terms energy: -164.502770 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -511.552289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.552289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.552289 (E_RNA) where: Base-Base interactions energy: -375.451 where: short stacking energy: -134.832 Base-Backbone interact. energy: 0.480 local terms energy: -136.582065 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -487.928780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.928780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.928780 (E_RNA) where: Base-Base interactions energy: -332.208 where: short stacking energy: -133.483 Base-Backbone interact. energy: -0.362 local terms energy: -155.358385 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -35.947 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: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -436.053651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.053651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.053651 (E_RNA) where: Base-Base interactions energy: -300.094 where: short stacking energy: -135.625 Base-Backbone interact. energy: 0.039 local terms energy: -137.004771 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -379.216054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.216054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.216054 (E_RNA) where: Base-Base interactions energy: -247.988 where: short stacking energy: -115.357 Base-Backbone interact. energy: 0.622 local terms energy: -131.956939 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -24.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -352.138017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.138017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.138017 (E_RNA) where: Base-Base interactions energy: -231.225 where: short stacking energy: -104.441 Base-Backbone interact. energy: 0.418 local terms energy: -121.330300 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -23.247 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: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -315.996309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.996309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.996309 (E_RNA) where: Base-Base interactions energy: -205.415 where: short stacking energy: -85.488 Base-Backbone interact. energy: -0.433 local terms energy: -110.148204 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -14.434 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: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -307.507919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.507919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.507919 (E_RNA) where: Base-Base interactions energy: -181.171 where: short stacking energy: -88.667 Base-Backbone interact. energy: 0.743 local terms energy: -127.080502 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -23.815 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: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -134.221505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.221505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.221505 (E_RNA) where: Base-Base interactions energy: -46.545 where: short stacking energy: -35.898 Base-Backbone interact. energy: -0.326 local terms energy: -88.293421 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -130.338104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.338104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.338104 (E_RNA) where: Base-Base interactions energy: -45.094 where: short stacking energy: -37.555 Base-Backbone interact. energy: -0.783 local terms energy: -84.461013 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -3.123 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: 260 Temperature: 0.900000 Total energy: -509.704414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.704414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.704414 (E_RNA) where: Base-Base interactions energy: -369.866 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.221 local terms energy: -139.617577 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -517.972338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.972338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.972338 (E_RNA) where: Base-Base interactions energy: -366.307 where: short stacking energy: -146.488 Base-Backbone interact. energy: -0.849 local terms energy: -150.816921 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -472.358389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.358389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.358389 (E_RNA) where: Base-Base interactions energy: -324.576 where: short stacking energy: -119.246 Base-Backbone interact. energy: -0.889 local terms energy: -146.893514 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -32.905 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: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -425.130003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.130003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.130003 (E_RNA) where: Base-Base interactions energy: -290.936 where: short stacking energy: -127.759 Base-Backbone interact. energy: -0.209 local terms energy: -133.984693 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -351.094423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.094423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.094423 (E_RNA) where: Base-Base interactions energy: -234.426 where: short stacking energy: -104.784 Base-Backbone interact. energy: -0.930 local terms energy: -115.737825 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -15.186 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: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -338.083738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.083738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.083738 (E_RNA) where: Base-Base interactions energy: -229.121 where: short stacking energy: -96.327 Base-Backbone interact. energy: 0.876 local terms energy: -110.046095 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -318.512850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.512850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.512850 (E_RNA) where: Base-Base interactions energy: -198.176 where: short stacking energy: -93.872 Base-Backbone interact. energy: -0.470 local terms energy: -119.867000 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -320.043390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.043390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.043390 (E_RNA) where: Base-Base interactions energy: -215.692 where: short stacking energy: -101.268 Base-Backbone interact. energy: 1.484 local terms energy: -105.835864 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -16.783 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: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -145.399526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.399526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.399526 (E_RNA) where: Base-Base interactions energy: -62.997 where: short stacking energy: -48.290 Base-Backbone interact. energy: -1.312 local terms energy: -81.090265 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -10.384 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -129.146837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.146837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.146837 (E_RNA) where: Base-Base interactions energy: -43.939 where: short stacking energy: -37.481 Base-Backbone interact. energy: 0.531 local terms energy: -85.776926 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -510.970383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.970383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.970383 (E_RNA) where: Base-Base interactions energy: -361.556 where: short stacking energy: -134.383 Base-Backbone interact. energy: -2.028 local terms energy: -148.351104 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -512.820848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.820848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.820848 (E_RNA) where: Base-Base interactions energy: -367.382 where: short stacking energy: -152.165 Base-Backbone interact. energy: -0.111 local terms energy: -145.328386 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -445.257012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.257012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.257012 (E_RNA) where: Base-Base interactions energy: -310.229 where: short stacking energy: -125.586 Base-Backbone interact. energy: -1.318 local terms energy: -133.709605 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -31.669 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: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -413.771006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.771006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.771006 (E_RNA) where: Base-Base interactions energy: -287.254 where: short stacking energy: -128.134 Base-Backbone interact. energy: -0.122 local terms energy: -126.394541 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -350.044207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.044207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.044207 (E_RNA) where: Base-Base interactions energy: -232.989 where: short stacking energy: -99.360 Base-Backbone interact. energy: 2.935 local terms energy: -119.990622 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -20.221 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: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -347.955473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.955473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.955473 (E_RNA) where: Base-Base interactions energy: -215.817 where: short stacking energy: -84.265 Base-Backbone interact. energy: 0.421 local terms energy: -132.704581 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -303.827979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.827979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.827979 (E_RNA) where: Base-Base interactions energy: -184.181 where: short stacking energy: -87.703 Base-Backbone interact. energy: 0.802 local terms energy: -120.627351 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -17.664 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: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -297.162323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.162323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.162323 (E_RNA) where: Base-Base interactions energy: -201.131 where: short stacking energy: -88.310 Base-Backbone interact. energy: 0.761 local terms energy: -96.792610 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -13.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -130.759773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.759773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.759773 (E_RNA) where: Base-Base interactions energy: -43.789 where: short stacking energy: -40.060 Base-Backbone interact. energy: -1.073 local terms energy: -85.898571 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -1.024 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: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -138.718725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.718725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.718725 (E_RNA) where: Base-Base interactions energy: -57.873 where: short stacking energy: -32.994 Base-Backbone interact. energy: -0.471 local terms energy: -81.271082 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: 12.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -510.433703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.433703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.433703 (E_RNA) where: Base-Base interactions energy: -362.768 where: short stacking energy: -133.565 Base-Backbone interact. energy: 1.547 local terms energy: -149.285003 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -520.520762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.520762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.520762 (E_RNA) where: Base-Base interactions energy: -361.859 where: short stacking energy: -150.964 Base-Backbone interact. energy: -1.397 local terms energy: -157.265471 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -454.915939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.915939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.915939 (E_RNA) where: Base-Base interactions energy: -318.031 where: short stacking energy: -126.960 Base-Backbone interact. energy: 0.152 local terms energy: -137.037842 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -34.307 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: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -418.136540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.136540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.136540 (E_RNA) where: Base-Base interactions energy: -282.672 where: short stacking energy: -117.804 Base-Backbone interact. energy: -1.714 local terms energy: -133.750338 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -368.823678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.823678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.823678 (E_RNA) where: Base-Base interactions energy: -244.913 where: short stacking energy: -106.330 Base-Backbone interact. energy: -0.837 local terms energy: -123.073600 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -21.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -352.470892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.470892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.470892 (E_RNA) where: Base-Base interactions energy: -232.418 where: short stacking energy: -105.821 Base-Backbone interact. energy: 1.204 local terms energy: -121.256364 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -24.257 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: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -323.343771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.343771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.343771 (E_RNA) where: Base-Base interactions energy: -215.427 where: short stacking energy: -94.047 Base-Backbone interact. energy: -0.689 local terms energy: -107.916018 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -13.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -284.112821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.112821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.112821 (E_RNA) where: Base-Base interactions energy: -192.241 where: short stacking energy: -89.906 Base-Backbone interact. energy: -0.067 local terms energy: -91.804129 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -143.115927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.115927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.115927 (E_RNA) where: Base-Base interactions energy: -49.173 where: short stacking energy: -47.352 Base-Backbone interact. energy: -0.139 local terms energy: -93.803730 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -131.688194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.688194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.688194 (E_RNA) where: Base-Base interactions energy: -41.730 where: short stacking energy: -32.088 Base-Backbone interact. energy: -0.058 local terms energy: -90.446945 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: 4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -518.431612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.431612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.431612 (E_RNA) where: Base-Base interactions energy: -372.112 where: short stacking energy: -145.734 Base-Backbone interact. energy: -1.252 local terms energy: -145.067690 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -37.259 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -509.504967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.504967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.504967 (E_RNA) where: Base-Base interactions energy: -345.630 where: short stacking energy: -151.151 Base-Backbone interact. energy: -1.080 local terms energy: -162.794821 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -43.662 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: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -465.342364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.342364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.342364 (E_RNA) where: Base-Base interactions energy: -337.565 where: short stacking energy: -129.288 Base-Backbone interact. energy: 0.632 local terms energy: -128.409490 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -435.891865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.891865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.891865 (E_RNA) where: Base-Base interactions energy: -291.749 where: short stacking energy: -131.815 Base-Backbone interact. energy: -0.995 local terms energy: -143.147900 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -378.171447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.171447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.171447 (E_RNA) where: Base-Base interactions energy: -254.372 where: short stacking energy: -103.601 Base-Backbone interact. energy: -1.270 local terms energy: -122.529776 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -320.686269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.686269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.686269 (E_RNA) where: Base-Base interactions energy: -204.085 where: short stacking energy: -93.176 Base-Backbone interact. energy: -0.438 local terms energy: -116.162842 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -347.769199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.769199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.769199 (E_RNA) where: Base-Base interactions energy: -227.653 where: short stacking energy: -96.128 Base-Backbone interact. energy: -0.009 local terms energy: -120.107024 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -290.054291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.054291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.054291 (E_RNA) where: Base-Base interactions energy: -170.620 where: short stacking energy: -88.533 Base-Backbone interact. energy: -0.911 local terms energy: -118.522764 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -131.440525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.440525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.440525 (E_RNA) where: Base-Base interactions energy: -51.400 where: short stacking energy: -42.487 Base-Backbone interact. energy: 1.851 local terms energy: -81.891402 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -126.117721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.117721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.117721 (E_RNA) where: Base-Base interactions energy: -43.511 where: short stacking energy: -25.861 Base-Backbone interact. energy: -1.307 local terms energy: -81.299842 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: 5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -522.290350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.290350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.290350 (E_RNA) where: Base-Base interactions energy: -358.430 where: short stacking energy: -149.793 Base-Backbone interact. energy: -0.796 local terms energy: -163.064889 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -508.083975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.083975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.083975 (E_RNA) where: Base-Base interactions energy: -363.812 where: short stacking energy: -142.830 Base-Backbone interact. energy: -1.807 local terms energy: -143.332140 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -431.121697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.121697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.121697 (E_RNA) where: Base-Base interactions energy: -286.363 where: short stacking energy: -125.504 Base-Backbone interact. energy: -0.685 local terms energy: -144.073873 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -35.509 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: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -476.885589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.885589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.885589 (E_RNA) where: Base-Base interactions energy: -334.819 where: short stacking energy: -123.657 Base-Backbone interact. energy: -0.956 local terms energy: -141.110037 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -32.169 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: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -386.829266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.829266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.829266 (E_RNA) where: Base-Base interactions energy: -266.400 where: short stacking energy: -108.267 Base-Backbone interact. energy: -0.689 local terms energy: -119.740885 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -22.742 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -335.286613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.286613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.286613 (E_RNA) where: Base-Base interactions energy: -216.954 where: short stacking energy: -93.796 Base-Backbone interact. energy: 1.730 local terms energy: -120.062236 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -16.852 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: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -351.449302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.449302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.449302 (E_RNA) where: Base-Base interactions energy: -234.514 where: short stacking energy: -107.311 Base-Backbone interact. energy: 0.927 local terms energy: -117.973629 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -273.573567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.573567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.573567 (E_RNA) where: Base-Base interactions energy: -154.941 where: short stacking energy: -82.190 Base-Backbone interact. energy: -0.699 local terms energy: -117.933913 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -151.178474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.178474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.178474 (E_RNA) where: Base-Base interactions energy: -58.581 where: short stacking energy: -57.107 Base-Backbone interact. energy: -0.266 local terms energy: -92.456007 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -8.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -128.972507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.972507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.972507 (E_RNA) where: Base-Base interactions energy: -42.340 where: short stacking energy: -42.340 Base-Backbone interact. energy: 0.406 local terms energy: -87.038331 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -1.452 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: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -528.019374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.019374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.019374 (E_RNA) where: Base-Base interactions energy: -366.154 where: short stacking energy: -157.198 Base-Backbone interact. energy: -1.092 local terms energy: -160.773543 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -443.633160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.633160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633160 (E_RNA) where: Base-Base interactions energy: -299.564 where: short stacking energy: -132.158 Base-Backbone interact. energy: -1.100 local terms energy: -142.968588 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -492.230506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.230506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.230506 (E_RNA) where: Base-Base interactions energy: -357.464 where: short stacking energy: -131.069 Base-Backbone interact. energy: 0.382 local terms energy: -135.148328 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -456.088920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.088920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.088920 (E_RNA) where: Base-Base interactions energy: -327.431 where: short stacking energy: -130.001 Base-Backbone interact. energy: 0.254 local terms energy: -128.911991 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -382.268836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.268836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.268836 (E_RNA) where: Base-Base interactions energy: -254.338 where: short stacking energy: -104.726 Base-Backbone interact. energy: -0.303 local terms energy: -127.627555 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -367.825662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.825662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.825662 (E_RNA) where: Base-Base interactions energy: -244.885 where: short stacking energy: -93.785 Base-Backbone interact. energy: -2.336 local terms energy: -120.604592 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -326.944381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.944381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.944381 (E_RNA) where: Base-Base interactions energy: -213.833 where: short stacking energy: -101.117 Base-Backbone interact. energy: -0.343 local terms energy: -113.662473 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -281.874470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.874470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.874470 (E_RNA) where: Base-Base interactions energy: -171.767 where: short stacking energy: -87.308 Base-Backbone interact. energy: 0.721 local terms energy: -110.828754 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -13.823 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -147.621550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.621550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.621550 (E_RNA) where: Base-Base interactions energy: -49.949 where: short stacking energy: -42.512 Base-Backbone interact. energy: 0.747 local terms energy: -98.419391 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -2.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -164.724065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.724065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.724065 (E_RNA) where: Base-Base interactions energy: -56.472 where: short stacking energy: -50.886 Base-Backbone interact. energy: -0.371 local terms energy: -107.880544 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -13.807 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: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -529.298160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.298160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.298160 (E_RNA) where: Base-Base interactions energy: -364.220 where: short stacking energy: -153.749 Base-Backbone interact. energy: -0.002 local terms energy: -165.077075 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -457.266720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.266720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.266720 (E_RNA) where: Base-Base interactions energy: -311.718 where: short stacking energy: -134.196 Base-Backbone interact. energy: -0.610 local terms energy: -145.588523 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -487.838048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.838048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.838048 (E_RNA) where: Base-Base interactions energy: -352.597 where: short stacking energy: -133.467 Base-Backbone interact. energy: -0.747 local terms energy: -134.494650 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -448.388076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.388076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.388076 (E_RNA) where: Base-Base interactions energy: -308.174 where: short stacking energy: -118.615 Base-Backbone interact. energy: -1.446 local terms energy: -138.768204 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -30.251 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: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -372.228163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.228163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.228163 (E_RNA) where: Base-Base interactions energy: -254.236 where: short stacking energy: -116.840 Base-Backbone interact. energy: -1.843 local terms energy: -116.149673 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -365.020679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.020679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.020679 (E_RNA) where: Base-Base interactions energy: -253.696 where: short stacking energy: -113.153 Base-Backbone interact. energy: -1.378 local terms energy: -109.946683 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -325.296829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.296829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.296829 (E_RNA) where: Base-Base interactions energy: -217.602 where: short stacking energy: -104.420 Base-Backbone interact. energy: -0.527 local terms energy: -107.167382 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -284.462755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.462755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.462755 (E_RNA) where: Base-Base interactions energy: -166.210 where: short stacking energy: -76.836 Base-Backbone interact. energy: 0.073 local terms energy: -118.707776 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -19.306 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: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -150.688884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.688884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.688884 (E_RNA) where: Base-Base interactions energy: -56.002 where: short stacking energy: -41.141 Base-Backbone interact. energy: -1.235 local terms energy: -93.451853 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -139.532362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.532362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.532362 (E_RNA) where: Base-Base interactions energy: -43.157 where: short stacking energy: -42.809 Base-Backbone interact. energy: -0.588 local terms energy: -95.787177 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: 0.395 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: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -524.040941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.040941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.040941 (E_RNA) where: Base-Base interactions energy: -358.116 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.239 local terms energy: -165.685651 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -456.240990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.240990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.240990 (E_RNA) where: Base-Base interactions energy: -303.839 where: short stacking energy: -128.387 Base-Backbone interact. energy: -0.057 local terms energy: -152.605162 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -483.183924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.183924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.183924 (E_RNA) where: Base-Base interactions energy: -341.070 where: short stacking energy: -130.773 Base-Backbone interact. energy: -1.155 local terms energy: -140.958140 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -474.766640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.766640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.766640 (E_RNA) where: Base-Base interactions energy: -350.924 where: short stacking energy: -128.474 Base-Backbone interact. energy: 0.139 local terms energy: -123.982065 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -394.982762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.982762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.982762 (E_RNA) where: Base-Base interactions energy: -268.239 where: short stacking energy: -118.017 Base-Backbone interact. energy: -1.297 local terms energy: -125.446231 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -350.788752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.788752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.788752 (E_RNA) where: Base-Base interactions energy: -229.519 where: short stacking energy: -104.983 Base-Backbone interact. energy: -0.354 local terms energy: -120.915853 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -17.464 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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -310.378154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.378154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.378154 (E_RNA) where: Base-Base interactions energy: -208.296 where: short stacking energy: -98.390 Base-Backbone interact. energy: 0.983 local terms energy: -103.066039 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -294.347893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.347893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.347893 (E_RNA) where: Base-Base interactions energy: -191.553 where: short stacking energy: -86.649 Base-Backbone interact. energy: -0.453 local terms energy: -102.341960 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -16.871 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: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -153.259248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.259248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.259248 (E_RNA) where: Base-Base interactions energy: -59.574 where: short stacking energy: -44.805 Base-Backbone interact. energy: -0.010 local terms energy: -93.675169 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: 3.224 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: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -131.805415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.805415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.805415 (E_RNA) where: Base-Base interactions energy: -54.588 where: short stacking energy: -40.247 Base-Backbone interact. energy: -0.646 local terms energy: -76.571038 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: 2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -534.660467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.660467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.660467 (E_RNA) where: Base-Base interactions energy: -362.545 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.289 local terms energy: -171.826658 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -444.086387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.086387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.086387 (E_RNA) where: Base-Base interactions energy: -289.246 where: short stacking energy: -128.444 Base-Backbone interact. energy: 0.307 local terms energy: -155.147196 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -472.627025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.627025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.627025 (E_RNA) where: Base-Base interactions energy: -325.023 where: short stacking energy: -133.048 Base-Backbone interact. energy: -1.453 local terms energy: -146.150840 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -471.788918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.788918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.788918 (E_RNA) where: Base-Base interactions energy: -326.886 where: short stacking energy: -126.915 Base-Backbone interact. energy: 2.614 local terms energy: -147.517246 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -377.948212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.948212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.948212 (E_RNA) where: Base-Base interactions energy: -252.042 where: short stacking energy: -119.615 Base-Backbone interact. energy: 2.501 local terms energy: -128.406956 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -21.221 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: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -367.470399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.470399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.470399 (E_RNA) where: Base-Base interactions energy: -251.793 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.073 local terms energy: -115.603449 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -26.721 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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -326.608379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.608379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.608379 (E_RNA) where: Base-Base interactions energy: -207.725 where: short stacking energy: -90.123 Base-Backbone interact. energy: -1.142 local terms energy: -117.740420 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -17.747 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: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -277.065957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.065957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.065957 (E_RNA) where: Base-Base interactions energy: -168.712 where: short stacking energy: -90.876 Base-Backbone interact. energy: -1.355 local terms energy: -106.998732 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -145.045597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.045597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.045597 (E_RNA) where: Base-Base interactions energy: -66.572 where: short stacking energy: -52.464 Base-Backbone interact. energy: -0.382 local terms energy: -78.091824 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -2.695 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: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -132.486458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.486458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.486458 (E_RNA) where: Base-Base interactions energy: -54.529 where: short stacking energy: -34.315 Base-Backbone interact. energy: -0.368 local terms energy: -78.081623 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: 7.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -521.603415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.603415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.603415 (E_RNA) where: Base-Base interactions energy: -359.400 where: short stacking energy: -148.793 Base-Backbone interact. energy: -0.792 local terms energy: -161.411264 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -485.737249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.737249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.737249 (E_RNA) where: Base-Base interactions energy: -347.293 where: short stacking energy: -141.622 Base-Backbone interact. energy: -0.598 local terms energy: -137.846411 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -429.543430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.543430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.543430 (E_RNA) where: Base-Base interactions energy: -287.477 where: short stacking energy: -131.001 Base-Backbone interact. energy: -0.123 local terms energy: -141.944040 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -478.722863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.722863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.722863 (E_RNA) where: Base-Base interactions energy: -349.431 where: short stacking energy: -132.495 Base-Backbone interact. energy: -0.472 local terms energy: -128.819796 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -355.785224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.785224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.785224 (E_RNA) where: Base-Base interactions energy: -231.719 where: short stacking energy: -99.490 Base-Backbone interact. energy: -0.683 local terms energy: -123.383352 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -375.366733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.366733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.366733 (E_RNA) where: Base-Base interactions energy: -262.444 where: short stacking energy: -102.703 Base-Backbone interact. energy: -1.468 local terms energy: -111.454585 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -327.620949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.620949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.620949 (E_RNA) where: Base-Base interactions energy: -209.434 where: short stacking energy: -89.195 Base-Backbone interact. energy: -0.497 local terms energy: -117.810840 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -22.341 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: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -270.479112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.479112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.479112 (E_RNA) where: Base-Base interactions energy: -160.739 where: short stacking energy: -60.197 Base-Backbone interact. energy: -0.603 local terms energy: -109.137394 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -176.931119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.931119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.931119 (E_RNA) where: Base-Base interactions energy: -100.108 where: short stacking energy: -55.329 Base-Backbone interact. energy: -0.928 local terms energy: -75.894955 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -8.648 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -160.438821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.438821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.438821 (E_RNA) where: Base-Base interactions energy: -66.567 where: short stacking energy: -51.370 Base-Backbone interact. energy: -0.243 local terms energy: -93.629012 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -8.564 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: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -527.170086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.170086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.170086 (E_RNA) where: Base-Base interactions energy: -365.143 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.216 local terms energy: -161.810960 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -489.368697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.368697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.368697 (E_RNA) where: Base-Base interactions energy: -350.704 where: short stacking energy: -136.857 Base-Backbone interact. energy: -0.089 local terms energy: -138.575021 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -34.753 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: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -496.519291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.519291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.519291 (E_RNA) where: Base-Base interactions energy: -361.629 where: short stacking energy: -132.490 Base-Backbone interact. energy: -1.762 local terms energy: -133.127904 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -414.527519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.527519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.527519 (E_RNA) where: Base-Base interactions energy: -267.921 where: short stacking energy: -125.457 Base-Backbone interact. energy: -0.077 local terms energy: -146.530405 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -390.096861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.096861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.096861 (E_RNA) where: Base-Base interactions energy: -274.874 where: short stacking energy: -120.127 Base-Backbone interact. energy: -0.373 local terms energy: -114.850031 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -368.604741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.604741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.604741 (E_RNA) where: Base-Base interactions energy: -245.256 where: short stacking energy: -119.953 Base-Backbone interact. energy: -0.608 local terms energy: -123.307511 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -303.612309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.612309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.612309 (E_RNA) where: Base-Base interactions energy: -198.590 where: short stacking energy: -78.639 Base-Backbone interact. energy: 1.714 local terms energy: -106.736078 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -14.778 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -280.595259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.595259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.595259 (E_RNA) where: Base-Base interactions energy: -171.766 where: short stacking energy: -90.584 Base-Backbone interact. energy: -0.809 local terms energy: -108.106332 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -146.649450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.649450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.649450 (E_RNA) where: Base-Base interactions energy: -62.953 where: short stacking energy: -42.371 Base-Backbone interact. energy: -0.293 local terms energy: -83.403294 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -129.374561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.374561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.374561 (E_RNA) where: Base-Base interactions energy: -39.962 where: short stacking energy: -32.352 Base-Backbone interact. energy: -0.766 local terms energy: -88.646867 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -3.431 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: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -535.527090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.527090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.527090 (E_RNA) where: Base-Base interactions energy: -368.095 where: short stacking energy: -144.746 Base-Backbone interact. energy: -0.406 local terms energy: -167.025152 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -495.492555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.492555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.492555 (E_RNA) where: Base-Base interactions energy: -357.593 where: short stacking energy: -138.954 Base-Backbone interact. energy: 1.694 local terms energy: -142.028145 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -496.439995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.439995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.439995 (E_RNA) where: Base-Base interactions energy: -353.309 where: short stacking energy: -139.927 Base-Backbone interact. energy: -2.147 local terms energy: -140.984416 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -34.785 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: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -406.158811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.158811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.158811 (E_RNA) where: Base-Base interactions energy: -283.544 where: short stacking energy: -115.063 Base-Backbone interact. energy: 0.163 local terms energy: -124.194119 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -412.554593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.554593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.554593 (E_RNA) where: Base-Base interactions energy: -268.712 where: short stacking energy: -118.076 Base-Backbone interact. energy: -0.525 local terms energy: -143.317619 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -333.829496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.829496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.829496 (E_RNA) where: Base-Base interactions energy: -217.933 where: short stacking energy: -86.638 Base-Backbone interact. energy: -0.644 local terms energy: -115.252581 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -15.105 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: 271 Temperature: 1.200000 Total energy: -338.451681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.451681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.451681 (E_RNA) where: Base-Base interactions energy: -223.932 where: short stacking energy: -90.439 Base-Backbone interact. energy: -1.151 local terms energy: -113.368272 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -266.315075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.315075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.315075 (E_RNA) where: Base-Base interactions energy: -160.784 where: short stacking energy: -75.549 Base-Backbone interact. energy: -0.139 local terms energy: -106.795354 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -12.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -213.264402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.264402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.264402 (E_RNA) where: Base-Base interactions energy: -118.978 where: short stacking energy: -68.566 Base-Backbone interact. energy: 1.198 local terms energy: -95.484783 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -8.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -123.384392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.384392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.384392 (E_RNA) where: Base-Base interactions energy: -39.945 where: short stacking energy: -36.537 Base-Backbone interact. energy: -0.400 local terms energy: -83.039503 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: 2.262 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: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -495.896452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.896452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.896452 (E_RNA) where: Base-Base interactions energy: -346.609 where: short stacking energy: -135.979 Base-Backbone interact. energy: -0.767 local terms energy: -148.799431 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -521.329415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.329415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.329415 (E_RNA) where: Base-Base interactions energy: -362.560 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.401 local terms energy: -158.369030 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -490.290660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.290660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.290660 (E_RNA) where: Base-Base interactions energy: -345.425 where: short stacking energy: -133.897 Base-Backbone interact. energy: 4.265 local terms energy: -149.129924 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -38.293 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: 272 Temperature: 1.050000 Total energy: -454.664042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.664042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.664042 (E_RNA) where: Base-Base interactions energy: -322.520 where: short stacking energy: -127.245 Base-Backbone interact. energy: -0.711 local terms energy: -131.432886 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -28.706 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: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -395.084137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.084137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.084137 (E_RNA) where: Base-Base interactions energy: -265.122 where: short stacking energy: -117.996 Base-Backbone interact. energy: 1.520 local terms energy: -131.482263 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -33.661 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: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -357.284593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.284593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.284593 (E_RNA) where: Base-Base interactions energy: -241.993 where: short stacking energy: -99.853 Base-Backbone interact. energy: -0.456 local terms energy: -114.835764 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -19.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -337.353965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.353965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.353965 (E_RNA) where: Base-Base interactions energy: -218.856 where: short stacking energy: -92.091 Base-Backbone interact. energy: -0.994 local terms energy: -117.503796 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -17.151 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: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -266.539468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.539468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.539468 (E_RNA) where: Base-Base interactions energy: -166.731 where: short stacking energy: -87.504 Base-Backbone interact. energy: 0.359 local terms energy: -102.687719 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -15.121 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: 2.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -212.137192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.137192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.137192 (E_RNA) where: Base-Base interactions energy: -127.898 where: short stacking energy: -68.667 Base-Backbone interact. energy: -0.364 local terms energy: -83.874879 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -11.113 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: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -165.645572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.645572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.645572 (E_RNA) where: Base-Base interactions energy: -70.358 where: short stacking energy: -62.871 Base-Backbone interact. energy: -0.444 local terms energy: -94.843680 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -15.972 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: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -515.960426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.960426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.960426 (E_RNA) where: Base-Base interactions energy: -366.585 where: short stacking energy: -143.270 Base-Backbone interact. energy: 0.198 local terms energy: -149.573407 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -502.167775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.167775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.167775 (E_RNA) where: Base-Base interactions energy: -353.883 where: short stacking energy: -133.887 Base-Backbone interact. energy: -1.984 local terms energy: -146.300533 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -512.572882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.572882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.572882 (E_RNA) where: Base-Base interactions energy: -351.830 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.637 local terms energy: -160.106773 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -437.341350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.341350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.341350 (E_RNA) where: Base-Base interactions energy: -312.593 where: short stacking energy: -126.098 Base-Backbone interact. energy: 0.346 local terms energy: -125.094410 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -27.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -389.185247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.185247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.185247 (E_RNA) where: Base-Base interactions energy: -264.736 where: short stacking energy: -114.982 Base-Backbone interact. energy: -0.262 local terms energy: -125.112849 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -365.541349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.541349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.541349 (E_RNA) where: Base-Base interactions energy: -245.881 where: short stacking energy: -102.795 Base-Backbone interact. energy: -0.384 local terms energy: -119.275672 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -327.430796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.430796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.430796 (E_RNA) where: Base-Base interactions energy: -210.894 where: short stacking energy: -96.015 Base-Backbone interact. energy: -0.690 local terms energy: -115.846681 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -279.387305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.387305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.387305 (E_RNA) where: Base-Base interactions energy: -160.636 where: short stacking energy: -73.460 Base-Backbone interact. energy: -1.130 local terms energy: -119.223681 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -211.160035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.160035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.160035 (E_RNA) where: Base-Base interactions energy: -107.352 where: short stacking energy: -61.680 Base-Backbone interact. energy: -0.691 local terms energy: -103.116232 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -142.579087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.579087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.579087 (E_RNA) where: Base-Base interactions energy: -50.058 where: short stacking energy: -37.161 Base-Backbone interact. energy: 0.054 local terms energy: -92.575171 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -495.592492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.592492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.592492 (E_RNA) where: Base-Base interactions energy: -349.814 where: short stacking energy: -132.956 Base-Backbone interact. energy: 0.959 local terms energy: -146.737916 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -34.222 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: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -493.351830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.351830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.351830 (E_RNA) where: Base-Base interactions energy: -362.369 where: short stacking energy: -144.304 Base-Backbone interact. energy: 1.738 local terms energy: -133.634191 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -508.753520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.753520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.753520 (E_RNA) where: Base-Base interactions energy: -347.500 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.147 local terms energy: -161.106236 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -46.275 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: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -431.626421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.626421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.626421 (E_RNA) where: Base-Base interactions energy: -294.150 where: short stacking energy: -127.360 Base-Backbone interact. energy: 0.255 local terms energy: -137.751958 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -396.855596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.855596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.855596 (E_RNA) where: Base-Base interactions energy: -272.076 where: short stacking energy: -123.358 Base-Backbone interact. energy: -0.115 local terms energy: -124.755740 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -357.831234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.831234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.831234 (E_RNA) where: Base-Base interactions energy: -229.814 where: short stacking energy: -97.847 Base-Backbone interact. energy: -0.483 local terms energy: -127.534956 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -296.415937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.415937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.415937 (E_RNA) where: Base-Base interactions energy: -192.866 where: short stacking energy: -83.709 Base-Backbone interact. energy: 0.140 local terms energy: -103.689711 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -14.257 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -344.110247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.110247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.110247 (E_RNA) where: Base-Base interactions energy: -220.240 where: short stacking energy: -93.431 Base-Backbone interact. energy: -0.027 local terms energy: -123.843895 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -198.317912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.317912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.317912 (E_RNA) where: Base-Base interactions energy: -115.825 where: short stacking energy: -61.764 Base-Backbone interact. energy: 1.606 local terms energy: -84.098781 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -234.683295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.683295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.683295 (E_RNA) where: Base-Base interactions energy: -150.277 where: short stacking energy: -88.077 Base-Backbone interact. energy: -0.447 local terms energy: -83.958637 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -12.884 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: 275 Temperature: 0.900000 Total energy: -506.796563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.796563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.796563 (E_RNA) where: Base-Base interactions energy: -355.533 where: short stacking energy: -140.180 Base-Backbone interact. energy: -1.079 local terms energy: -150.185278 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -507.483980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.483980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.483980 (E_RNA) where: Base-Base interactions energy: -350.967 where: short stacking energy: -142.473 Base-Backbone interact. energy: -1.791 local terms energy: -154.726165 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -483.267107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.267107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.267107 (E_RNA) where: Base-Base interactions energy: -346.990 where: short stacking energy: -127.364 Base-Backbone interact. energy: 2.542 local terms energy: -139.681266 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -438.733446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.733446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.733446 (E_RNA) where: Base-Base interactions energy: -292.660 where: short stacking energy: -129.591 Base-Backbone interact. energy: -0.920 local terms energy: -145.153077 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -44.080 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: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -406.152918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.152918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.152918 (E_RNA) where: Base-Base interactions energy: -285.260 where: short stacking energy: -116.587 Base-Backbone interact. energy: -0.664 local terms energy: -120.229198 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -354.907053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.907053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.907053 (E_RNA) where: Base-Base interactions energy: -240.487 where: short stacking energy: -101.082 Base-Backbone interact. energy: 1.617 local terms energy: -116.036947 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -19.789 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: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -277.863731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.863731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.863731 (E_RNA) where: Base-Base interactions energy: -164.439 where: short stacking energy: -78.051 Base-Backbone interact. energy: 0.565 local terms energy: -113.990108 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -14.092 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: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -310.645608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.645608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.645608 (E_RNA) where: Base-Base interactions energy: -200.898 where: short stacking energy: -85.196 Base-Backbone interact. energy: -0.572 local terms energy: -109.175646 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -202.715104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.715104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.715104 (E_RNA) where: Base-Base interactions energy: -124.932 where: short stacking energy: -59.312 Base-Backbone interact. energy: -0.576 local terms energy: -77.207648 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: 5.886 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: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -249.257770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.257770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.257770 (E_RNA) where: Base-Base interactions energy: -135.975 where: short stacking energy: -62.900 Base-Backbone interact. energy: 0.164 local terms energy: -113.446646 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -525.456934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.456934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.456934 (E_RNA) where: Base-Base interactions energy: -367.563 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.168 local terms energy: -157.725556 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -505.307480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.307480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.307480 (E_RNA) where: Base-Base interactions energy: -353.009 where: short stacking energy: -130.247 Base-Backbone interact. energy: -0.954 local terms energy: -151.344732 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -474.134025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.134025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.134025 (E_RNA) where: Base-Base interactions energy: -335.871 where: short stacking energy: -129.669 Base-Backbone interact. energy: -0.234 local terms energy: -138.527962 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -432.810926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.810926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.810926 (E_RNA) where: Base-Base interactions energy: -289.185 where: short stacking energy: -123.154 Base-Backbone interact. energy: -0.738 local terms energy: -142.888053 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -372.669300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.669300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.669300 (E_RNA) where: Base-Base interactions energy: -242.684 where: short stacking energy: -103.674 Base-Backbone interact. energy: -1.667 local terms energy: -128.318303 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -427.867277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.867277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.867277 (E_RNA) where: Base-Base interactions energy: -290.147 where: short stacking energy: -114.396 Base-Backbone interact. energy: -1.781 local terms energy: -135.939866 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -30.148 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: 276 Temperature: 1.200000 Total energy: -374.203180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.203180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.203180 (E_RNA) where: Base-Base interactions energy: -271.082 where: short stacking energy: -102.318 Base-Backbone interact. energy: -1.378 local terms energy: -101.743958 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -294.979784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.979784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.979784 (E_RNA) where: Base-Base interactions energy: -177.799 where: short stacking energy: -75.303 Base-Backbone interact. energy: -0.088 local terms energy: -117.346063 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -233.404712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.404712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.404712 (E_RNA) where: Base-Base interactions energy: -139.280 where: short stacking energy: -79.175 Base-Backbone interact. energy: -0.936 local terms energy: -93.188242 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -12.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -124.992872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.992872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.992872 (E_RNA) where: Base-Base interactions energy: -50.889 where: short stacking energy: -45.622 Base-Backbone interact. energy: -2.375 local terms energy: -71.728403 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: 5.452 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: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -526.364804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.364804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.364804 (E_RNA) where: Base-Base interactions energy: -362.120 where: short stacking energy: -142.813 Base-Backbone interact. energy: -0.764 local terms energy: -163.480456 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -502.545110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.545110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.545110 (E_RNA) where: Base-Base interactions energy: -362.186 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.507 local terms energy: -139.851861 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -481.401838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.401838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.401838 (E_RNA) where: Base-Base interactions energy: -330.624 where: short stacking energy: -131.551 Base-Backbone interact. energy: -3.028 local terms energy: -147.946662 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -440.916916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.916916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.916916 (E_RNA) where: Base-Base interactions energy: -293.309 where: short stacking energy: -135.763 Base-Backbone interact. energy: -0.012 local terms energy: -147.595396 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -358.034767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.034767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.034767 (E_RNA) where: Base-Base interactions energy: -247.704 where: short stacking energy: -103.891 Base-Backbone interact. energy: -1.164 local terms energy: -109.620192 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -402.568179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.568179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.568179 (E_RNA) where: Base-Base interactions energy: -275.152 where: short stacking energy: -116.422 Base-Backbone interact. energy: -1.802 local terms energy: -125.614614 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -27.854 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: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -335.715963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.715963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.715963 (E_RNA) where: Base-Base interactions energy: -235.410 where: short stacking energy: -90.029 Base-Backbone interact. energy: -0.178 local terms energy: -100.128213 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -10.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -270.094126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.094126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.094126 (E_RNA) where: Base-Base interactions energy: -165.065 where: short stacking energy: -79.891 Base-Backbone interact. energy: -0.270 local terms energy: -104.759337 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -9.777 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: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -224.270754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.270754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.270754 (E_RNA) where: Base-Base interactions energy: -133.944 where: short stacking energy: -61.724 Base-Backbone interact. energy: -1.490 local terms energy: -88.836527 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -136.198166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.198166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.198166 (E_RNA) where: Base-Base interactions energy: -34.984 where: short stacking energy: -34.984 Base-Backbone interact. energy: -0.666 local terms energy: -100.548304 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -531.731988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.731988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.731988 (E_RNA) where: Base-Base interactions energy: -380.286 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.789 local terms energy: -150.656292 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -508.049317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.049317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.049317 (E_RNA) where: Base-Base interactions energy: -366.484 where: short stacking energy: -139.434 Base-Backbone interact. energy: -0.800 local terms energy: -140.764593 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -483.761745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.761745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.761745 (E_RNA) where: Base-Base interactions energy: -339.445 where: short stacking energy: -134.740 Base-Backbone interact. energy: -1.720 local terms energy: -142.596279 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -420.926962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.926962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.926962 (E_RNA) where: Base-Base interactions energy: -271.520 where: short stacking energy: -111.545 Base-Backbone interact. energy: -0.131 local terms energy: -149.275395 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -36.247 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: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -401.769315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.769315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.769315 (E_RNA) where: Base-Base interactions energy: -279.081 where: short stacking energy: -111.638 Base-Backbone interact. energy: -0.186 local terms energy: -122.501953 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -344.661709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.661709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.661709 (E_RNA) where: Base-Base interactions energy: -242.082 where: short stacking energy: -107.192 Base-Backbone interact. energy: -0.687 local terms energy: -101.893345 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -21.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -353.756463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.756463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.756463 (E_RNA) where: Base-Base interactions energy: -225.992 where: short stacking energy: -106.140 Base-Backbone interact. energy: -0.489 local terms energy: -127.275118 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -267.327008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.327008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.327008 (E_RNA) where: Base-Base interactions energy: -154.494 where: short stacking energy: -74.626 Base-Backbone interact. energy: 1.341 local terms energy: -114.173513 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -218.015134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.015134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.015134 (E_RNA) where: Base-Base interactions energy: -123.850 where: short stacking energy: -53.459 Base-Backbone interact. energy: -0.400 local terms energy: -93.764870 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -133.371869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.371869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.371869 (E_RNA) where: Base-Base interactions energy: -53.694 where: short stacking energy: -50.524 Base-Backbone interact. energy: -0.697 local terms energy: -78.980927 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: 1.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -525.304193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.304193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.304193 (E_RNA) where: Base-Base interactions energy: -364.719 where: short stacking energy: -147.166 Base-Backbone interact. energy: -1.616 local terms energy: -158.969391 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -485.457117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.457117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.457117 (E_RNA) where: Base-Base interactions energy: -337.857 where: short stacking energy: -133.468 Base-Backbone interact. energy: 1.833 local terms energy: -149.433601 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -500.751486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.751486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.751486 (E_RNA) where: Base-Base interactions energy: -353.968 where: short stacking energy: -143.064 Base-Backbone interact. energy: -1.157 local terms energy: -145.627140 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -423.376897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.376897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.376897 (E_RNA) where: Base-Base interactions energy: -281.160 where: short stacking energy: -121.594 Base-Backbone interact. energy: 0.158 local terms energy: -142.375329 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -397.940180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.940180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.940180 (E_RNA) where: Base-Base interactions energy: -279.548 where: short stacking energy: -110.051 Base-Backbone interact. energy: -0.295 local terms energy: -118.633365 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -338.739264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.739264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.739264 (E_RNA) where: Base-Base interactions energy: -227.583 where: short stacking energy: -94.054 Base-Backbone interact. energy: -0.267 local terms energy: -110.888883 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -16.782 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: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -314.486799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.486799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.486799 (E_RNA) where: Base-Base interactions energy: -195.469 where: short stacking energy: -88.785 Base-Backbone interact. energy: -0.563 local terms energy: -118.455003 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -19.279 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: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -269.070040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.070040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.070040 (E_RNA) where: Base-Base interactions energy: -156.932 where: short stacking energy: -91.416 Base-Backbone interact. energy: -0.266 local terms energy: -111.872261 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -15.118 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: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -200.338998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.338998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.338998 (E_RNA) where: Base-Base interactions energy: -97.528 where: short stacking energy: -50.645 Base-Backbone interact. energy: -1.839 local terms energy: -100.971519 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -12.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -131.229047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.229047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.229047 (E_RNA) where: Base-Base interactions energy: -52.665 where: short stacking energy: -46.576 Base-Backbone interact. energy: -0.432 local terms energy: -78.131895 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -14.429 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -526.313150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.313150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.313150 (E_RNA) where: Base-Base interactions energy: -369.964 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.859 local terms energy: -155.489797 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -486.034868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.034868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.034868 (E_RNA) where: Base-Base interactions energy: -346.580 where: short stacking energy: -130.031 Base-Backbone interact. energy: -0.476 local terms energy: -138.978094 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -484.699167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.699167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.699167 (E_RNA) where: Base-Base interactions energy: -352.269 where: short stacking energy: -139.270 Base-Backbone interact. energy: 0.497 local terms energy: -132.927843 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -19.619 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: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -426.002776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.002776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.002776 (E_RNA) where: Base-Base interactions energy: -293.813 where: short stacking energy: -137.038 Base-Backbone interact. energy: -0.774 local terms energy: -131.523432 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -436.132411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.132411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.132411 (E_RNA) where: Base-Base interactions energy: -300.823 where: short stacking energy: -129.206 Base-Backbone interact. energy: -0.395 local terms energy: -134.914864 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -359.256945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.256945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.256945 (E_RNA) where: Base-Base interactions energy: -233.322 where: short stacking energy: -110.510 Base-Backbone interact. energy: -0.702 local terms energy: -128.595517 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -341.547100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.547100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.547100 (E_RNA) where: Base-Base interactions energy: -233.640 where: short stacking energy: -92.996 Base-Backbone interact. energy: 0.051 local terms energy: -107.957862 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -17.911 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: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -248.502902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.502902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.502902 (E_RNA) where: Base-Base interactions energy: -149.351 where: short stacking energy: -64.270 Base-Backbone interact. energy: -1.039 local terms energy: -98.112648 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -11.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -233.724031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.724031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.724031 (E_RNA) where: Base-Base interactions energy: -153.177 where: short stacking energy: -65.252 Base-Backbone interact. energy: 0.526 local terms energy: -81.072860 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -140.954578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.954578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.954578 (E_RNA) where: Base-Base interactions energy: -54.713 where: short stacking energy: -45.508 Base-Backbone interact. energy: -0.106 local terms energy: -86.135640 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: 0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -519.145265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.145265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.145265 (E_RNA) where: Base-Base interactions energy: -364.756 where: short stacking energy: -145.791 Base-Backbone interact. energy: -1.296 local terms energy: -153.092799 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -498.934365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.934365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.934365 (E_RNA) where: Base-Base interactions energy: -350.851 where: short stacking energy: -135.670 Base-Backbone interact. energy: -0.409 local terms energy: -147.674654 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -465.504579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.504579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.504579 (E_RNA) where: Base-Base interactions energy: -338.044 where: short stacking energy: -128.173 Base-Backbone interact. energy: 1.671 local terms energy: -129.130800 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -439.893582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.893582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.893582 (E_RNA) where: Base-Base interactions energy: -293.938 where: short stacking energy: -117.894 Base-Backbone interact. energy: -0.212 local terms energy: -146.313237 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -403.301215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.301215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.301215 (E_RNA) where: Base-Base interactions energy: -281.668 where: short stacking energy: -117.811 Base-Backbone interact. energy: 0.085 local terms energy: -122.380790 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -331.166076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.166076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.166076 (E_RNA) where: Base-Base interactions energy: -224.432 where: short stacking energy: -93.072 Base-Backbone interact. energy: -0.956 local terms energy: -107.160534 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -314.208715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.208715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.208715 (E_RNA) where: Base-Base interactions energy: -207.845 where: short stacking energy: -78.778 Base-Backbone interact. energy: -0.986 local terms energy: -105.377774 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -14.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -277.300484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.300484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.300484 (E_RNA) where: Base-Base interactions energy: -152.854 where: short stacking energy: -72.656 Base-Backbone interact. energy: -1.358 local terms energy: -123.729470 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -17.709 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: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -219.584183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.584183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.584183 (E_RNA) where: Base-Base interactions energy: -121.190 where: short stacking energy: -63.341 Base-Backbone interact. energy: -0.665 local terms energy: -99.080155 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -124.104724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.104724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.104724 (E_RNA) where: Base-Base interactions energy: -33.405 where: short stacking energy: -31.120 Base-Backbone interact. energy: -0.448 local terms energy: -90.251107 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: 1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -500.116876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.116876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.116876 (E_RNA) where: Base-Base interactions energy: -358.396 where: short stacking energy: -136.071 Base-Backbone interact. energy: 1.359 local terms energy: -143.080440 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -35.497 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -509.322434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.322434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.322434 (E_RNA) where: Base-Base interactions energy: -351.620 where: short stacking energy: -148.242 Base-Backbone interact. energy: -0.926 local terms energy: -156.776475 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -447.326484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.326484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.326484 (E_RNA) where: Base-Base interactions energy: -306.744 where: short stacking energy: -124.993 Base-Backbone interact. energy: -0.415 local terms energy: -140.167337 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -476.775938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.775938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.775938 (E_RNA) where: Base-Base interactions energy: -341.206 where: short stacking energy: -133.201 Base-Backbone interact. energy: 1.038 local terms energy: -136.607409 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -30.587 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: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -402.679396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.679396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.679396 (E_RNA) where: Base-Base interactions energy: -260.722 where: short stacking energy: -117.602 Base-Backbone interact. energy: -0.518 local terms energy: -141.439313 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -355.396903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.396903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.396903 (E_RNA) where: Base-Base interactions energy: -234.947 where: short stacking energy: -101.045 Base-Backbone interact. energy: -0.306 local terms energy: -120.515534 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -368.679406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.679406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.679406 (E_RNA) where: Base-Base interactions energy: -242.575 where: short stacking energy: -95.744 Base-Backbone interact. energy: -2.178 local terms energy: -123.926140 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -276.240450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.240450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.240450 (E_RNA) where: Base-Base interactions energy: -158.901 where: short stacking energy: -89.034 Base-Backbone interact. energy: -0.500 local terms energy: -116.838587 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -222.083521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.083521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.083521 (E_RNA) where: Base-Base interactions energy: -126.728 where: short stacking energy: -70.739 Base-Backbone interact. energy: 0.675 local terms energy: -96.536055 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -10.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -140.512336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.512336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.512336 (E_RNA) where: Base-Base interactions energy: -55.509 where: short stacking energy: -53.551 Base-Backbone interact. energy: -0.241 local terms energy: -86.690457 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -6.476 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: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -505.557642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.557642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.557642 (E_RNA) where: Base-Base interactions energy: -354.497 where: short stacking energy: -148.105 Base-Backbone interact. energy: -0.836 local terms energy: -151.400683 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -522.328982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.328982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.328982 (E_RNA) where: Base-Base interactions energy: -358.119 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.335 local terms energy: -163.875537 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -461.244528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.244528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.244528 (E_RNA) where: Base-Base interactions energy: -318.070 where: short stacking energy: -137.770 Base-Backbone interact. energy: -0.311 local terms energy: -142.863845 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -482.819737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.819737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.819737 (E_RNA) where: Base-Base interactions energy: -340.074 where: short stacking energy: -125.697 Base-Backbone interact. energy: 0.148 local terms energy: -142.894134 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -30.686 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: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -403.274037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.274037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.274037 (E_RNA) where: Base-Base interactions energy: -266.319 where: short stacking energy: -110.478 Base-Backbone interact. energy: 0.489 local terms energy: -137.443995 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -361.988459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.988459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.988459 (E_RNA) where: Base-Base interactions energy: -239.462 where: short stacking energy: -104.076 Base-Backbone interact. energy: -0.622 local terms energy: -121.904108 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -365.624459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.624459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.624459 (E_RNA) where: Base-Base interactions energy: -251.707 where: short stacking energy: -112.603 Base-Backbone interact. energy: -0.039 local terms energy: -113.878429 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -24.497 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: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -233.652111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.652111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.652111 (E_RNA) where: Base-Base interactions energy: -133.300 where: short stacking energy: -71.743 Base-Backbone interact. energy: -1.451 local terms energy: -98.900237 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -6.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -246.648486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.648486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.648486 (E_RNA) where: Base-Base interactions energy: -142.667 where: short stacking energy: -76.793 Base-Backbone interact. energy: -1.373 local terms energy: -102.608131 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -10.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -137.558486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.558486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.558486 (E_RNA) where: Base-Base interactions energy: -56.722 where: short stacking energy: -44.988 Base-Backbone interact. energy: -0.011 local terms energy: -80.826064 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: 0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -508.144414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.144414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.144414 (E_RNA) where: Base-Base interactions energy: -353.718 where: short stacking energy: -140.055 Base-Backbone interact. energy: -0.823 local terms energy: -156.607604 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -511.286592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.286592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.286592 (E_RNA) where: Base-Base interactions energy: -359.789 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.685 local terms energy: -150.812708 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -486.311720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.311720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.311720 (E_RNA) where: Base-Base interactions energy: -343.157 where: short stacking energy: -138.206 Base-Backbone interact. energy: -0.070 local terms energy: -143.084303 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -459.675270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.675270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.675270 (E_RNA) where: Base-Base interactions energy: -324.625 where: short stacking energy: -136.869 Base-Backbone interact. energy: -0.344 local terms energy: -134.706468 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -385.762397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.762397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.762397 (E_RNA) where: Base-Base interactions energy: -259.439 where: short stacking energy: -113.901 Base-Backbone interact. energy: 1.865 local terms energy: -128.289530 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -378.763318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.763318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.763318 (E_RNA) where: Base-Base interactions energy: -254.883 where: short stacking energy: -106.132 Base-Backbone interact. energy: 0.110 local terms energy: -123.990652 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -349.529025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.529025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.529025 (E_RNA) where: Base-Base interactions energy: -217.424 where: short stacking energy: -90.142 Base-Backbone interact. energy: -0.766 local terms energy: -131.339007 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -222.085894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.085894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.085894 (E_RNA) where: Base-Base interactions energy: -134.739 where: short stacking energy: -69.868 Base-Backbone interact. energy: -0.780 local terms energy: -86.567449 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -5.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -244.667697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.667697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.667697 (E_RNA) where: Base-Base interactions energy: -146.124 where: short stacking energy: -73.487 Base-Backbone interact. energy: 0.577 local terms energy: -99.120097 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -9.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -146.289461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.289461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.289461 (E_RNA) where: Base-Base interactions energy: -74.495 where: short stacking energy: -56.156 Base-Backbone interact. energy: 1.307 local terms energy: -73.100885 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -490.068022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.068022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.068022 (E_RNA) where: Base-Base interactions energy: -340.300 where: short stacking energy: -131.125 Base-Backbone interact. energy: -0.928 local terms energy: -148.890969 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -522.844575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.844575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.844575 (E_RNA) where: Base-Base interactions energy: -361.498 where: short stacking energy: -149.985 Base-Backbone interact. energy: 2.660 local terms energy: -164.006633 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -483.427463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.427463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.427463 (E_RNA) where: Base-Base interactions energy: -350.883 where: short stacking energy: -147.338 Base-Backbone interact. energy: 1.701 local terms energy: -134.245366 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -33.508 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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -413.286626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.286626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.286626 (E_RNA) where: Base-Base interactions energy: -281.618 where: short stacking energy: -130.030 Base-Backbone interact. energy: 1.480 local terms energy: -133.148387 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -422.092280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.092280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.092280 (E_RNA) where: Base-Base interactions energy: -296.351 where: short stacking energy: -120.697 Base-Backbone interact. energy: -0.641 local terms energy: -125.101004 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -372.919930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.919930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.919930 (E_RNA) where: Base-Base interactions energy: -243.034 where: short stacking energy: -104.514 Base-Backbone interact. energy: -0.564 local terms energy: -129.322127 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -334.205944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.205944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.205944 (E_RNA) where: Base-Base interactions energy: -207.096 where: short stacking energy: -95.746 Base-Backbone interact. energy: -1.366 local terms energy: -126.306875 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -278.283706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.283706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.283706 (E_RNA) where: Base-Base interactions energy: -173.458 where: short stacking energy: -85.482 Base-Backbone interact. energy: -0.333 local terms energy: -104.546865 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -205.317017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.317017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.317017 (E_RNA) where: Base-Base interactions energy: -109.117 where: short stacking energy: -66.460 Base-Backbone interact. energy: -0.578 local terms energy: -96.127722 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -116.597113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.597113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.597113 (E_RNA) where: Base-Base interactions energy: -26.264 where: short stacking energy: -26.264 Base-Backbone interact. energy: -0.444 local terms energy: -89.888813 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: 4.703 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: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -518.815639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.815639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.815639 (E_RNA) where: Base-Base interactions energy: -366.410 where: short stacking energy: -151.029 Base-Backbone interact. energy: 1.756 local terms energy: -154.162189 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -490.094062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.094062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.094062 (E_RNA) where: Base-Base interactions energy: -340.652 where: short stacking energy: -132.015 Base-Backbone interact. energy: 1.103 local terms energy: -150.582461 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -499.446921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.446921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.446921 (E_RNA) where: Base-Base interactions energy: -356.753 where: short stacking energy: -140.614 Base-Backbone interact. energy: -0.479 local terms energy: -142.215597 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -34.063 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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -417.405231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.405231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.405231 (E_RNA) where: Base-Base interactions energy: -285.431 where: short stacking energy: -131.524 Base-Backbone interact. energy: -0.162 local terms energy: -131.811551 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -401.781089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.781089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.781089 (E_RNA) where: Base-Base interactions energy: -271.486 where: short stacking energy: -122.059 Base-Backbone interact. energy: -0.805 local terms energy: -129.490116 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -410.502021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.502021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.502021 (E_RNA) where: Base-Base interactions energy: -284.282 where: short stacking energy: -109.714 Base-Backbone interact. energy: 0.625 local terms energy: -126.845259 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -18.358 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -336.254450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.254450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.254450 (E_RNA) where: Base-Base interactions energy: -229.080 where: short stacking energy: -93.624 Base-Backbone interact. energy: -0.365 local terms energy: -108.981080 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -263.100416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.100416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.100416 (E_RNA) where: Base-Base interactions energy: -152.902 where: short stacking energy: -64.551 Base-Backbone interact. energy: -0.269 local terms energy: -109.930080 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -194.315584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.315584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.315584 (E_RNA) where: Base-Base interactions energy: -111.787 where: short stacking energy: -62.935 Base-Backbone interact. energy: -0.570 local terms energy: -81.958970 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -123.590750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.590750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.590750 (E_RNA) where: Base-Base interactions energy: -37.297 where: short stacking energy: -23.378 Base-Backbone interact. energy: -0.281 local terms energy: -86.012400 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: 10.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -521.084640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.084640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.084640 (E_RNA) where: Base-Base interactions energy: -364.593 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.601 local terms energy: -155.891437 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -501.989892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.989892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.989892 (E_RNA) where: Base-Base interactions energy: -352.313 where: short stacking energy: -137.868 Base-Backbone interact. energy: -1.561 local terms energy: -148.116663 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -470.160679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.160679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.160679 (E_RNA) where: Base-Base interactions energy: -330.566 where: short stacking energy: -133.408 Base-Backbone interact. energy: 0.286 local terms energy: -139.881001 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -420.134777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.134777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.134777 (E_RNA) where: Base-Base interactions energy: -278.310 where: short stacking energy: -126.157 Base-Backbone interact. energy: -1.096 local terms energy: -140.728493 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -368.528025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.528025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.528025 (E_RNA) where: Base-Base interactions energy: -244.559 where: short stacking energy: -104.950 Base-Backbone interact. energy: -1.382 local terms energy: -122.586946 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -23.859 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: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -420.805093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.805093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.805093 (E_RNA) where: Base-Base interactions energy: -290.915 where: short stacking energy: -121.443 Base-Backbone interact. energy: -0.254 local terms energy: -129.636142 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -31.173 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: 287 Temperature: 1.200000 Total energy: -351.681673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.681673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.681673 (E_RNA) where: Base-Base interactions energy: -240.484 where: short stacking energy: -102.215 Base-Backbone interact. energy: 0.766 local terms energy: -112.185930 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -273.845892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.845892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.845892 (E_RNA) where: Base-Base interactions energy: -164.028 where: short stacking energy: -81.967 Base-Backbone interact. energy: -0.576 local terms energy: -109.241821 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -20.133 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: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -221.163917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.163917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.163917 (E_RNA) where: Base-Base interactions energy: -131.643 where: short stacking energy: -59.100 Base-Backbone interact. energy: -0.681 local terms energy: -88.840249 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -8.091 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: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -128.567085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.567085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.567085 (E_RNA) where: Base-Base interactions energy: -47.557 where: short stacking energy: -47.557 Base-Backbone interact. energy: -0.286 local terms energy: -80.723726 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -5.637 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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -531.210402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.210402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.210402 (E_RNA) where: Base-Base interactions energy: -366.215 where: short stacking energy: -153.049 Base-Backbone interact. energy: -0.570 local terms energy: -164.425423 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -503.683076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.683076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.683076 (E_RNA) where: Base-Base interactions energy: -365.680 where: short stacking energy: -134.950 Base-Backbone interact. energy: 4.458 local terms energy: -142.461091 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -26.803 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: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -490.256121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.256121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.256121 (E_RNA) where: Base-Base interactions energy: -351.861 where: short stacking energy: -139.151 Base-Backbone interact. energy: -0.565 local terms energy: -142.482156 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -436.103855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.103855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.103855 (E_RNA) where: Base-Base interactions energy: -299.274 where: short stacking energy: -138.515 Base-Backbone interact. energy: -0.932 local terms energy: -135.898053 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -430.554428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.554428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.554428 (E_RNA) where: Base-Base interactions energy: -304.922 where: short stacking energy: -127.116 Base-Backbone interact. energy: 1.335 local terms energy: -126.967605 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -373.331726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.331726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.331726 (E_RNA) where: Base-Base interactions energy: -240.995 where: short stacking energy: -110.691 Base-Backbone interact. energy: -0.384 local terms energy: -131.952915 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -284.245226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.245226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.245226 (E_RNA) where: Base-Base interactions energy: -169.520 where: short stacking energy: -74.694 Base-Backbone interact. energy: -0.216 local terms energy: -114.509539 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -329.885807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.885807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.885807 (E_RNA) where: Base-Base interactions energy: -212.512 where: short stacking energy: -87.841 Base-Backbone interact. energy: -1.776 local terms energy: -116.743066 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -221.834663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.834663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.834663 (E_RNA) where: Base-Base interactions energy: -121.677 where: short stacking energy: -59.704 Base-Backbone interact. energy: -0.875 local terms energy: -99.282550 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -10.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -149.194951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.194951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.194951 (E_RNA) where: Base-Base interactions energy: -56.545 where: short stacking energy: -47.433 Base-Backbone interact. energy: -1.533 local terms energy: -91.116680 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -8.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -524.670597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.670597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.670597 (E_RNA) where: Base-Base interactions energy: -362.891 where: short stacking energy: -138.417 Base-Backbone interact. energy: -0.066 local terms energy: -161.713505 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -42.228 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: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -496.038872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.038872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.038872 (E_RNA) where: Base-Base interactions energy: -353.285 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.480 local terms energy: -142.273092 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -473.552234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.552234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.552234 (E_RNA) where: Base-Base interactions energy: -335.438 where: short stacking energy: -131.838 Base-Backbone interact. energy: 0.205 local terms energy: -138.806509 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -441.415320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.415320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.415320 (E_RNA) where: Base-Base interactions energy: -303.881 where: short stacking energy: -128.376 Base-Backbone interact. energy: 1.224 local terms energy: -138.758000 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -31.424 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: 289 Temperature: 1.100000 Total energy: -412.992744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.992744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.992744 (E_RNA) where: Base-Base interactions energy: -287.384 where: short stacking energy: -119.339 Base-Backbone interact. energy: 0.073 local terms energy: -125.682079 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -372.293336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.293336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.293336 (E_RNA) where: Base-Base interactions energy: -244.501 where: short stacking energy: -113.682 Base-Backbone interact. energy: -0.412 local terms energy: -127.380374 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -304.046121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.046121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.046121 (E_RNA) where: Base-Base interactions energy: -189.783 where: short stacking energy: -86.221 Base-Backbone interact. energy: -0.348 local terms energy: -113.915587 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -20.935 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: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -342.972519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.972519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.972519 (E_RNA) where: Base-Base interactions energy: -221.758 where: short stacking energy: -94.916 Base-Backbone interact. energy: -0.467 local terms energy: -120.866213 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -16.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -214.201432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.201432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.201432 (E_RNA) where: Base-Base interactions energy: -112.139 where: short stacking energy: -63.675 Base-Backbone interact. energy: -0.460 local terms energy: -101.603032 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -13.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -142.502458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.502458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.502458 (E_RNA) where: Base-Base interactions energy: -66.547 where: short stacking energy: -57.546 Base-Backbone interact. energy: 0.763 local terms energy: -76.718753 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: 4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -514.602997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.602997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.602997 (E_RNA) where: Base-Base interactions energy: -347.541 where: short stacking energy: -146.758 Base-Backbone interact. energy: -0.910 local terms energy: -166.151297 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -493.254784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.254784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.254784 (E_RNA) where: Base-Base interactions energy: -360.003 where: short stacking energy: -138.056 Base-Backbone interact. energy: 1.253 local terms energy: -134.505043 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -29.522 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: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -476.818149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.818149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.818149 (E_RNA) where: Base-Base interactions energy: -338.038 where: short stacking energy: -134.855 Base-Backbone interact. energy: -2.020 local terms energy: -136.816481 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -453.523289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.523289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.523289 (E_RNA) where: Base-Base interactions energy: -322.631 where: short stacking energy: -144.118 Base-Backbone interact. energy: -1.269 local terms energy: -129.622893 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -414.823693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.823693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.823693 (E_RNA) where: Base-Base interactions energy: -283.030 where: short stacking energy: -132.512 Base-Backbone interact. energy: -0.043 local terms energy: -132.211739 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -341.828071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.828071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.828071 (E_RNA) where: Base-Base interactions energy: -220.593 where: short stacking energy: -94.882 Base-Backbone interact. energy: -0.420 local terms energy: -120.814935 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -345.552840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.552840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.552840 (E_RNA) where: Base-Base interactions energy: -220.489 where: short stacking energy: -95.734 Base-Backbone interact. energy: -0.255 local terms energy: -125.116843 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -288.369965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.369965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.369965 (E_RNA) where: Base-Base interactions energy: -180.013 where: short stacking energy: -89.729 Base-Backbone interact. energy: -0.589 local terms energy: -107.767762 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -13.972 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: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -245.888490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.888490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.888490 (E_RNA) where: Base-Base interactions energy: -136.600 where: short stacking energy: -65.358 Base-Backbone interact. energy: -0.281 local terms energy: -109.007940 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -129.822785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.822785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.822785 (E_RNA) where: Base-Base interactions energy: -47.264 where: short stacking energy: -38.722 Base-Backbone interact. energy: -1.083 local terms energy: -81.476211 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: 4.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -524.270555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.270555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.270555 (E_RNA) where: Base-Base interactions energy: -360.516 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.003 local terms energy: -163.752335 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -477.753760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.753760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.753760 (E_RNA) where: Base-Base interactions energy: -336.543 where: short stacking energy: -133.751 Base-Backbone interact. energy: -0.506 local terms energy: -140.705193 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -35.421 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: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -488.172815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.172815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.172815 (E_RNA) where: Base-Base interactions energy: -349.102 where: short stacking energy: -137.624 Base-Backbone interact. energy: -1.050 local terms energy: -138.236510 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -441.227132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.227132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.227132 (E_RNA) where: Base-Base interactions energy: -302.471 where: short stacking energy: -126.119 Base-Backbone interact. energy: -0.216 local terms energy: -138.540812 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -430.282732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.282732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.282732 (E_RNA) where: Base-Base interactions energy: -297.454 where: short stacking energy: -135.474 Base-Backbone interact. energy: -0.556 local terms energy: -132.271780 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -37.674 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: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -354.919054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.919054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.919054 (E_RNA) where: Base-Base interactions energy: -232.215 where: short stacking energy: -106.761 Base-Backbone interact. energy: -1.544 local terms energy: -123.029378 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -337.798431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.798431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.798431 (E_RNA) where: Base-Base interactions energy: -225.498 where: short stacking energy: -101.751 Base-Backbone interact. energy: -0.710 local terms energy: -111.591342 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -21.635 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: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -272.554651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.554651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.554651 (E_RNA) where: Base-Base interactions energy: -161.002 where: short stacking energy: -84.376 Base-Backbone interact. energy: -0.033 local terms energy: -111.519716 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -219.919621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.919621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.919621 (E_RNA) where: Base-Base interactions energy: -122.890 where: short stacking energy: -72.209 Base-Backbone interact. energy: -1.229 local terms energy: -95.800542 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -147.001285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.001285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.001285 (E_RNA) where: Base-Base interactions energy: -56.344 where: short stacking energy: -56.802 Base-Backbone interact. energy: -0.579 local terms energy: -90.078223 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -4.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -518.217344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.217344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.217344 (E_RNA) where: Base-Base interactions energy: -358.495 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.410 local terms energy: -159.312140 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -486.026746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.026746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.026746 (E_RNA) where: Base-Base interactions energy: -341.504 where: short stacking energy: -135.090 Base-Backbone interact. energy: -0.088 local terms energy: -144.435438 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -493.040470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.040470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.040470 (E_RNA) where: Base-Base interactions energy: -358.915 where: short stacking energy: -135.085 Base-Backbone interact. energy: -1.259 local terms energy: -132.985854 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -450.970889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.970889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.970889 (E_RNA) where: Base-Base interactions energy: -316.816 where: short stacking energy: -142.552 Base-Backbone interact. energy: -0.302 local terms energy: -133.853552 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -409.546776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.546776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.546776 (E_RNA) where: Base-Base interactions energy: -269.047 where: short stacking energy: -127.918 Base-Backbone interact. energy: -0.315 local terms energy: -140.185413 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -358.384128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.384128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.384128 (E_RNA) where: Base-Base interactions energy: -240.260 where: short stacking energy: -105.801 Base-Backbone interact. energy: -0.276 local terms energy: -118.061483 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -298.749908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.749908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.749908 (E_RNA) where: Base-Base interactions energy: -185.071 where: short stacking energy: -86.336 Base-Backbone interact. energy: -1.510 local terms energy: -112.169726 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -314.676224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.676224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.676224 (E_RNA) where: Base-Base interactions energy: -209.116 where: short stacking energy: -89.122 Base-Backbone interact. energy: 0.691 local terms energy: -106.250846 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -217.298345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.298345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.298345 (E_RNA) where: Base-Base interactions energy: -117.842 where: short stacking energy: -60.367 Base-Backbone interact. energy: -0.325 local terms energy: -99.131012 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -4.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -157.765941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.765941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.765941 (E_RNA) where: Base-Base interactions energy: -72.666 where: short stacking energy: -40.947 Base-Backbone interact. energy: 0.571 local terms energy: -85.671314 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -518.999196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.999196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.999196 (E_RNA) where: Base-Base interactions energy: -361.930 where: short stacking energy: -150.720 Base-Backbone interact. energy: 0.051 local terms energy: -158.325821 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -480.142083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.142083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.142083 (E_RNA) where: Base-Base interactions energy: -339.291 where: short stacking energy: -133.165 Base-Backbone interact. energy: -0.522 local terms energy: -140.328973 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -491.097889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.097889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.097889 (E_RNA) where: Base-Base interactions energy: -361.580 where: short stacking energy: -136.165 Base-Backbone interact. energy: -3.211 local terms energy: -126.306903 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -461.085128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.085128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.085128 (E_RNA) where: Base-Base interactions energy: -321.217 where: short stacking energy: -130.445 Base-Backbone interact. energy: -0.337 local terms energy: -139.531755 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -36.299 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: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -418.382235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.382235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.382235 (E_RNA) where: Base-Base interactions energy: -285.260 where: short stacking energy: -134.145 Base-Backbone interact. energy: -0.174 local terms energy: -132.948098 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -37.280 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: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -325.155854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.155854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.155854 (E_RNA) where: Base-Base interactions energy: -207.030 where: short stacking energy: -90.314 Base-Backbone interact. energy: 0.467 local terms energy: -118.593083 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -307.410659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.410659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.410659 (E_RNA) where: Base-Base interactions energy: -195.631 where: short stacking energy: -88.570 Base-Backbone interact. energy: 0.007 local terms energy: -111.787068 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -218.012997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.012997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.012997 (E_RNA) where: Base-Base interactions energy: -119.642 where: short stacking energy: -69.881 Base-Backbone interact. energy: -0.421 local terms energy: -97.949830 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -294.692830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.692830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.692830 (E_RNA) where: Base-Base interactions energy: -195.204 where: short stacking energy: -80.779 Base-Backbone interact. energy: -1.456 local terms energy: -98.032504 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -7.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -124.248122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.248122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.248122 (E_RNA) where: Base-Base interactions energy: -39.645 where: short stacking energy: -28.291 Base-Backbone interact. energy: -0.534 local terms energy: -84.069849 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: 6.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -522.721936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.721936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.721936 (E_RNA) where: Base-Base interactions energy: -358.619 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.017 local terms energy: -164.525994 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -494.803338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.803338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.803338 (E_RNA) where: Base-Base interactions energy: -333.405 where: short stacking energy: -132.673 Base-Backbone interact. energy: -1.141 local terms energy: -160.257113 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -492.774173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.774173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.774173 (E_RNA) where: Base-Base interactions energy: -344.014 where: short stacking energy: -140.398 Base-Backbone interact. energy: 0.390 local terms energy: -149.150418 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -35.850 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: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -433.988188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.988188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.988188 (E_RNA) where: Base-Base interactions energy: -306.441 where: short stacking energy: -120.513 Base-Backbone interact. energy: -0.316 local terms energy: -127.231019 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -29.988 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: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -406.794623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.794623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.794623 (E_RNA) where: Base-Base interactions energy: -269.091 where: short stacking energy: -122.762 Base-Backbone interact. energy: 0.042 local terms energy: -137.745392 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -357.676540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.676540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.676540 (E_RNA) where: Base-Base interactions energy: -238.240 where: short stacking energy: -104.028 Base-Backbone interact. energy: -0.072 local terms energy: -121.246071 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -373.085120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.085120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.085120 (E_RNA) where: Base-Base interactions energy: -257.100 where: short stacking energy: -106.082 Base-Backbone interact. energy: -0.306 local terms energy: -115.679241 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -214.896292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.896292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.896292 (E_RNA) where: Base-Base interactions energy: -122.992 where: short stacking energy: -64.950 Base-Backbone interact. energy: -0.948 local terms energy: -90.956317 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: 1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -246.738753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.738753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.738753 (E_RNA) where: Base-Base interactions energy: -138.546 where: short stacking energy: -75.471 Base-Backbone interact. energy: 0.099 local terms energy: -108.291824 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -140.067178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.067178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.067178 (E_RNA) where: Base-Base interactions energy: -47.477 where: short stacking energy: -45.820 Base-Backbone interact. energy: -0.561 local terms energy: -92.470224 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: 2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -539.803293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.803293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.803293 (E_RNA) where: Base-Base interactions energy: -367.327 where: short stacking energy: -161.092 Base-Backbone interact. energy: 0.916 local terms energy: -173.391902 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -496.468626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.468626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.468626 (E_RNA) where: Base-Base interactions energy: -351.847 where: short stacking energy: -143.925 Base-Backbone interact. energy: -0.937 local terms energy: -143.684331 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -486.855908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.855908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.855908 (E_RNA) where: Base-Base interactions energy: -354.605 where: short stacking energy: -128.684 Base-Backbone interact. energy: -2.686 local terms energy: -129.787299 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -431.450427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.450427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.450427 (E_RNA) where: Base-Base interactions energy: -282.276 where: short stacking energy: -133.704 Base-Backbone interact. energy: 1.674 local terms energy: -150.848417 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -404.752391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.752391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.752391 (E_RNA) where: Base-Base interactions energy: -272.414 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.647 local terms energy: -131.691707 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -28.671 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: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -360.952871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.952871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.952871 (E_RNA) where: Base-Base interactions energy: -241.905 where: short stacking energy: -93.654 Base-Backbone interact. energy: -0.519 local terms energy: -119.332623 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -349.299903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.299903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.299903 (E_RNA) where: Base-Base interactions energy: -230.186 where: short stacking energy: -94.566 Base-Backbone interact. energy: -0.251 local terms energy: -118.863429 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -282.312816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.312816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.312816 (E_RNA) where: Base-Base interactions energy: -181.810 where: short stacking energy: -70.955 Base-Backbone interact. energy: -0.606 local terms energy: -99.896701 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -211.591817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.591817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.591817 (E_RNA) where: Base-Base interactions energy: -128.488 where: short stacking energy: -63.702 Base-Backbone interact. energy: -0.023 local terms energy: -84.267691 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -2.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -125.163417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.163417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.163417 (E_RNA) where: Base-Base interactions energy: -41.481 where: short stacking energy: -37.919 Base-Backbone interact. energy: -0.504 local terms energy: -83.178444 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: 6.150 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: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -532.391146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.391146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.391146 (E_RNA) where: Base-Base interactions energy: -363.884 where: short stacking energy: -158.532 Base-Backbone interact. energy: 0.494 local terms energy: -169.001237 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -485.041034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.041034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.041034 (E_RNA) where: Base-Base interactions energy: -341.635 where: short stacking energy: -139.377 Base-Backbone interact. energy: -1.832 local terms energy: -141.573882 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -35.295 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: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -485.092825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.092825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.092825 (E_RNA) where: Base-Base interactions energy: -353.479 where: short stacking energy: -134.880 Base-Backbone interact. energy: -0.506 local terms energy: -131.108134 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -415.069236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.069236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.069236 (E_RNA) where: Base-Base interactions energy: -278.826 where: short stacking energy: -132.802 Base-Backbone interact. energy: -0.248 local terms energy: -135.995773 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -33.990 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: 296 Temperature: 1.100000 Total energy: -421.197444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.197444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.197444 (E_RNA) where: Base-Base interactions energy: -298.515 where: short stacking energy: -117.857 Base-Backbone interact. energy: -0.226 local terms energy: -122.456299 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -28.509 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: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -368.501261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.501261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.501261 (E_RNA) where: Base-Base interactions energy: -245.388 where: short stacking energy: -114.299 Base-Backbone interact. energy: -0.693 local terms energy: -122.716282 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -337.397577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.397577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.397577 (E_RNA) where: Base-Base interactions energy: -219.037 where: short stacking energy: -90.655 Base-Backbone interact. energy: 1.194 local terms energy: -119.555020 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -282.425558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.425558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.425558 (E_RNA) where: Base-Base interactions energy: -165.463 where: short stacking energy: -66.387 Base-Backbone interact. energy: -1.203 local terms energy: -115.760199 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -228.740857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.740857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.740857 (E_RNA) where: Base-Base interactions energy: -129.543 where: short stacking energy: -70.114 Base-Backbone interact. energy: 2.058 local terms energy: -101.255920 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -18.089 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -115.132332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.132332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.132332 (E_RNA) where: Base-Base interactions energy: -38.559 where: short stacking energy: -30.667 Base-Backbone interact. energy: -0.405 local terms energy: -78.172398 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -20.520 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: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -527.176029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.176029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.176029 (E_RNA) where: Base-Base interactions energy: -376.806 where: short stacking energy: -154.231 Base-Backbone interact. energy: -1.099 local terms energy: -149.271030 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -491.030429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.030429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.030429 (E_RNA) where: Base-Base interactions energy: -351.575 where: short stacking energy: -141.328 Base-Backbone interact. energy: -2.322 local terms energy: -137.132626 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -477.554919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.554919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.554919 (E_RNA) where: Base-Base interactions energy: -336.905 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.232 local terms energy: -140.417178 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -419.724630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.724630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.724630 (E_RNA) where: Base-Base interactions energy: -273.626 where: short stacking energy: -133.214 Base-Backbone interact. energy: -0.211 local terms energy: -145.887366 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -419.126328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.126328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.126328 (E_RNA) where: Base-Base interactions energy: -285.858 where: short stacking energy: -108.994 Base-Backbone interact. energy: -0.403 local terms energy: -132.865255 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -347.704073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.704073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.704073 (E_RNA) where: Base-Base interactions energy: -218.966 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.229 local terms energy: -128.509430 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -19.580 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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -356.983050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.983050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.983050 (E_RNA) where: Base-Base interactions energy: -236.498 where: short stacking energy: -107.262 Base-Backbone interact. energy: -0.567 local terms energy: -119.917835 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -26.226 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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -312.732075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.732075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.732075 (E_RNA) where: Base-Base interactions energy: -200.490 where: short stacking energy: -80.039 Base-Backbone interact. energy: 0.667 local terms energy: -112.908668 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -9.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -202.069283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.069283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.069283 (E_RNA) where: Base-Base interactions energy: -126.089 where: short stacking energy: -46.554 Base-Backbone interact. energy: 2.030 local terms energy: -78.010303 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -3.228 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: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -136.504315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.504315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.504315 (E_RNA) where: Base-Base interactions energy: -60.263 where: short stacking energy: -57.224 Base-Backbone interact. energy: -0.378 local terms energy: -75.862572 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -1.440 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: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -532.600532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.600532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.600532 (E_RNA) where: Base-Base interactions energy: -368.345 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.761 local terms energy: -163.494881 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -480.705570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.705570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.705570 (E_RNA) where: Base-Base interactions energy: -335.088 where: short stacking energy: -127.005 Base-Backbone interact. energy: -0.767 local terms energy: -144.850248 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -465.670275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.670275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.670275 (E_RNA) where: Base-Base interactions energy: -315.013 where: short stacking energy: -119.100 Base-Backbone interact. energy: -2.026 local terms energy: -148.631183 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -411.315120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.315120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.315120 (E_RNA) where: Base-Base interactions energy: -271.859 where: short stacking energy: -134.608 Base-Backbone interact. energy: -0.119 local terms energy: -139.337416 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -36.426 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: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -432.446699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.446699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.446699 (E_RNA) where: Base-Base interactions energy: -299.651 where: short stacking energy: -127.890 Base-Backbone interact. energy: -0.987 local terms energy: -131.809083 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -30.201 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: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -344.499908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.499908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.499908 (E_RNA) where: Base-Base interactions energy: -230.728 where: short stacking energy: -97.811 Base-Backbone interact. energy: -0.169 local terms energy: -113.602858 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -21.341 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: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -287.772369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.772369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.772369 (E_RNA) where: Base-Base interactions energy: -177.521 where: short stacking energy: -82.906 Base-Backbone interact. energy: 0.304 local terms energy: -110.554414 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -320.413290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.413290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.413290 (E_RNA) where: Base-Base interactions energy: -218.079 where: short stacking energy: -76.853 Base-Backbone interact. energy: -0.265 local terms energy: -102.070095 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -11.787 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: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -262.391211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.391211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.391211 (E_RNA) where: Base-Base interactions energy: -154.421 where: short stacking energy: -85.451 Base-Backbone interact. energy: -0.457 local terms energy: -107.513168 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -134.696503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.696503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.696503 (E_RNA) where: Base-Base interactions energy: -41.708 where: short stacking energy: -36.800 Base-Backbone interact. energy: -2.040 local terms energy: -90.948568 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: 1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -530.275198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.275198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.275198 (E_RNA) where: Base-Base interactions energy: -363.151 where: short stacking energy: -149.642 Base-Backbone interact. energy: -0.295 local terms energy: -167.228973 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -471.792273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.792273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.792273 (E_RNA) where: Base-Base interactions energy: -326.123 where: short stacking energy: -133.881 Base-Backbone interact. energy: -1.090 local terms energy: -144.579252 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -495.324804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.324804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.324804 (E_RNA) where: Base-Base interactions energy: -357.467 where: short stacking energy: -135.559 Base-Backbone interact. energy: 6.266 local terms energy: -144.369348 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -444.746984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.746984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.746984 (E_RNA) where: Base-Base interactions energy: -307.493 where: short stacking energy: -126.379 Base-Backbone interact. energy: -1.316 local terms energy: -135.938314 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -33.249 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: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -397.776184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.776184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.776184 (E_RNA) where: Base-Base interactions energy: -256.080 where: short stacking energy: -125.874 Base-Backbone interact. energy: -0.066 local terms energy: -141.630346 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -363.528116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.528116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.528116 (E_RNA) where: Base-Base interactions energy: -240.284 where: short stacking energy: -106.520 Base-Backbone interact. energy: 0.636 local terms energy: -123.880251 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -332.718176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.718176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.718176 (E_RNA) where: Base-Base interactions energy: -205.440 where: short stacking energy: -89.682 Base-Backbone interact. energy: -1.109 local terms energy: -126.169748 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -313.854083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.854083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.854083 (E_RNA) where: Base-Base interactions energy: -194.063 where: short stacking energy: -82.566 Base-Backbone interact. energy: -0.261 local terms energy: -119.530344 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -17.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -254.014280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.014280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.014280 (E_RNA) where: Base-Base interactions energy: -148.914 where: short stacking energy: -66.365 Base-Backbone interact. energy: -0.689 local terms energy: -105.120700 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -12.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -143.094716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.094716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.094716 (E_RNA) where: Base-Base interactions energy: -71.301 where: short stacking energy: -40.559 Base-Backbone interact. energy: 3.022 local terms energy: -74.815566 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: 4.666 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: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -525.687149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.687149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.687149 (E_RNA) where: Base-Base interactions energy: -358.419 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.844 local terms energy: -166.437293 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -479.284597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.284597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.284597 (E_RNA) where: Base-Base interactions energy: -334.990 where: short stacking energy: -137.406 Base-Backbone interact. energy: 0.450 local terms energy: -144.744180 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -486.603072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.603072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.603072 (E_RNA) where: Base-Base interactions energy: -347.877 where: short stacking energy: -132.288 Base-Backbone interact. energy: 3.055 local terms energy: -141.781875 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -33.023 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: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -438.497279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.497279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.497279 (E_RNA) where: Base-Base interactions energy: -309.863 where: short stacking energy: -116.461 Base-Backbone interact. energy: -0.502 local terms energy: -128.132448 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -400.794250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.794250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.794250 (E_RNA) where: Base-Base interactions energy: -264.122 where: short stacking energy: -114.790 Base-Backbone interact. energy: -0.857 local terms energy: -135.814991 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -358.857192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.857192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.857192 (E_RNA) where: Base-Base interactions energy: -243.000 where: short stacking energy: -95.547 Base-Backbone interact. energy: -1.052 local terms energy: -115.869507 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -291.019485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.019485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.019485 (E_RNA) where: Base-Base interactions energy: -177.538 where: short stacking energy: -86.966 Base-Backbone interact. energy: -0.938 local terms energy: -112.543131 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -328.704340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.704340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.704340 (E_RNA) where: Base-Base interactions energy: -207.125 where: short stacking energy: -102.404 Base-Backbone interact. energy: -0.763 local terms energy: -120.816188 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -208.384185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.384185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.384185 (E_RNA) where: Base-Base interactions energy: -124.151 where: short stacking energy: -67.297 Base-Backbone interact. energy: -1.284 local terms energy: -82.948538 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -130.150699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.150699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.150699 (E_RNA) where: Base-Base interactions energy: -45.683 where: short stacking energy: -41.420 Base-Backbone interact. energy: -0.187 local terms energy: -85.397476 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -9.512 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: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -524.624282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.624282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.624282 (E_RNA) where: Base-Base interactions energy: -359.648 where: short stacking energy: -152.714 Base-Backbone interact. energy: -0.006 local terms energy: -164.969513 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -52.335 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: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -489.658355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.658355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.658355 (E_RNA) where: Base-Base interactions energy: -349.966 where: short stacking energy: -139.981 Base-Backbone interact. energy: -1.994 local terms energy: -137.698371 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -33.709 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: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -474.085897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.085897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.085897 (E_RNA) where: Base-Base interactions energy: -342.016 where: short stacking energy: -134.988 Base-Backbone interact. energy: -1.650 local terms energy: -130.420135 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -33.121 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: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -424.867581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.867581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.867581 (E_RNA) where: Base-Base interactions energy: -300.478 where: short stacking energy: -108.347 Base-Backbone interact. energy: -0.734 local terms energy: -123.655340 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -382.026548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.026548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.026548 (E_RNA) where: Base-Base interactions energy: -264.274 where: short stacking energy: -123.897 Base-Backbone interact. energy: -0.890 local terms energy: -116.862918 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -317.667600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.667600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.667600 (E_RNA) where: Base-Base interactions energy: -182.679 where: short stacking energy: -98.500 Base-Backbone interact. energy: -0.269 local terms energy: -134.719889 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -341.014850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.014850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.014850 (E_RNA) where: Base-Base interactions energy: -221.729 where: short stacking energy: -87.600 Base-Backbone interact. energy: -0.589 local terms energy: -119.178341 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -308.854467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.854467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.854467 (E_RNA) where: Base-Base interactions energy: -197.877 where: short stacking energy: -89.064 Base-Backbone interact. energy: -1.412 local terms energy: -109.565787 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -211.820660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.820660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.820660 (E_RNA) where: Base-Base interactions energy: -113.718 where: short stacking energy: -61.692 Base-Backbone interact. energy: -0.668 local terms energy: -97.434534 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -129.895788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.895788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.895788 (E_RNA) where: Base-Base interactions energy: -47.542 where: short stacking energy: -43.440 Base-Backbone interact. energy: 2.686 local terms energy: -85.039774 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: 2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -522.534942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.534942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.534942 (E_RNA) where: Base-Base interactions energy: -355.165 where: short stacking energy: -147.536 Base-Backbone interact. energy: -0.680 local terms energy: -166.779681 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -473.994395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.994395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.994395 (E_RNA) where: Base-Base interactions energy: -333.502 where: short stacking energy: -128.510 Base-Backbone interact. energy: 0.676 local terms energy: -141.168345 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -32.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -467.966839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.966839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.966839 (E_RNA) where: Base-Base interactions energy: -336.056 where: short stacking energy: -127.916 Base-Backbone interact. energy: -0.729 local terms energy: -131.181223 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -431.479626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.479626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.479626 (E_RNA) where: Base-Base interactions energy: -296.345 where: short stacking energy: -114.263 Base-Backbone interact. energy: -0.323 local terms energy: -134.812404 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -25.270 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -407.069442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.069442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.069442 (E_RNA) where: Base-Base interactions energy: -276.872 where: short stacking energy: -121.852 Base-Backbone interact. energy: -0.144 local terms energy: -130.053646 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -33.204 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: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -312.554045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.554045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.554045 (E_RNA) where: Base-Base interactions energy: -183.782 where: short stacking energy: -96.291 Base-Backbone interact. energy: -0.542 local terms energy: -128.230116 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -338.872567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.872567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.872567 (E_RNA) where: Base-Base interactions energy: -231.117 where: short stacking energy: -91.204 Base-Backbone interact. energy: -0.430 local terms energy: -107.325425 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -16.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -294.475009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.475009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.475009 (E_RNA) where: Base-Base interactions energy: -202.078 where: short stacking energy: -82.475 Base-Backbone interact. energy: -0.848 local terms energy: -93.484581 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -201.994188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.994188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.994188 (E_RNA) where: Base-Base interactions energy: -110.624 where: short stacking energy: -56.249 Base-Backbone interact. energy: -1.363 local terms energy: -91.193885 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -164.079190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.079190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.079190 (E_RNA) where: Base-Base interactions energy: -70.476 where: short stacking energy: -46.058 Base-Backbone interact. energy: 0.330 local terms energy: -93.933752 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -3.502 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: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -517.065850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.065850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.065850 (E_RNA) where: Base-Base interactions energy: -359.962 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.001 local terms energy: -157.102591 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -492.146354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.146354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.146354 (E_RNA) where: Base-Base interactions energy: -359.414 where: short stacking energy: -144.263 Base-Backbone interact. energy: -0.608 local terms energy: -132.124106 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -485.099719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.099719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.099719 (E_RNA) where: Base-Base interactions energy: -346.438 where: short stacking energy: -130.785 Base-Backbone interact. energy: -0.837 local terms energy: -137.823978 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -416.571834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.571834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.571834 (E_RNA) where: Base-Base interactions energy: -292.774 where: short stacking energy: -113.739 Base-Backbone interact. energy: -0.253 local terms energy: -123.544300 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -28.118 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: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -391.118196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.118196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.118196 (E_RNA) where: Base-Base interactions energy: -257.644 where: short stacking energy: -112.716 Base-Backbone interact. energy: -1.342 local terms energy: -132.131996 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -357.004273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.004273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.004273 (E_RNA) where: Base-Base interactions energy: -243.568 where: short stacking energy: -102.816 Base-Backbone interact. energy: 1.293 local terms energy: -115.678902 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -273.863984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.863984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.863984 (E_RNA) where: Base-Base interactions energy: -162.331 where: short stacking energy: -71.821 Base-Backbone interact. energy: -1.010 local terms energy: -110.522879 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -288.127798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.127798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.127798 (E_RNA) where: Base-Base interactions energy: -198.868 where: short stacking energy: -77.936 Base-Backbone interact. energy: -1.521 local terms energy: -87.739317 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -12.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -210.995794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.995794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.995794 (E_RNA) where: Base-Base interactions energy: -113.538 where: short stacking energy: -64.719 Base-Backbone interact. energy: -0.208 local terms energy: -97.250303 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -141.139724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.139724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.139724 (E_RNA) where: Base-Base interactions energy: -55.823 where: short stacking energy: -36.711 Base-Backbone interact. energy: -0.332 local terms energy: -85.345546 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -512.662076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.662076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.662076 (E_RNA) where: Base-Base interactions energy: -351.988 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.242 local terms energy: -160.433021 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -502.777460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.777460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.777460 (E_RNA) where: Base-Base interactions energy: -365.962 where: short stacking energy: -143.548 Base-Backbone interact. energy: -2.100 local terms energy: -134.714915 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -479.443289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.443289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.443289 (E_RNA) where: Base-Base interactions energy: -330.927 where: short stacking energy: -138.949 Base-Backbone interact. energy: -0.374 local terms energy: -148.141779 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -408.426819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.426819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.426819 (E_RNA) where: Base-Base interactions energy: -278.990 where: short stacking energy: -115.696 Base-Backbone interact. energy: -0.228 local terms energy: -129.208459 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -383.531420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.531420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.531420 (E_RNA) where: Base-Base interactions energy: -246.421 where: short stacking energy: -94.089 Base-Backbone interact. energy: -1.221 local terms energy: -135.889974 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -27.899 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: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -335.981451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.981451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.981451 (E_RNA) where: Base-Base interactions energy: -214.496 where: short stacking energy: -96.186 Base-Backbone interact. energy: -1.739 local terms energy: -119.746145 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -21.202 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: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -313.174002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.174002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.174002 (E_RNA) where: Base-Base interactions energy: -203.324 where: short stacking energy: -86.336 Base-Backbone interact. energy: -0.284 local terms energy: -109.566478 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -278.962319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.962319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.962319 (E_RNA) where: Base-Base interactions energy: -166.535 where: short stacking energy: -82.134 Base-Backbone interact. energy: -1.026 local terms energy: -111.401371 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -14.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -223.300403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.300403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.300403 (E_RNA) where: Base-Base interactions energy: -117.690 where: short stacking energy: -64.894 Base-Backbone interact. energy: 4.539 local terms energy: -110.149136 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -12.522 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: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -115.545471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.545471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.545471 (E_RNA) where: Base-Base interactions energy: -34.426 where: short stacking energy: -35.203 Base-Backbone interact. energy: -0.324 local terms energy: -80.795720 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: 11.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -522.804070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.804070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.804070 (E_RNA) where: Base-Base interactions energy: -363.104 where: short stacking energy: -153.085 Base-Backbone interact. energy: -1.035 local terms energy: -158.665754 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -45.743 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: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -489.935009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.935009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.935009 (E_RNA) where: Base-Base interactions energy: -354.673 where: short stacking energy: -137.903 Base-Backbone interact. energy: -0.446 local terms energy: -134.816274 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -34.440 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: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -473.653593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.653593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.653593 (E_RNA) where: Base-Base interactions energy: -323.207 where: short stacking energy: -135.950 Base-Backbone interact. energy: -1.164 local terms energy: -149.283172 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -34.877 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: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -418.271572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.271572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.271572 (E_RNA) where: Base-Base interactions energy: -288.879 where: short stacking energy: -120.811 Base-Backbone interact. energy: 0.267 local terms energy: -129.658837 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -414.853681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.853681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.853681 (E_RNA) where: Base-Base interactions energy: -291.861 where: short stacking energy: -111.790 Base-Backbone interact. energy: -0.294 local terms energy: -122.699041 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -25.409 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: 305 Temperature: 1.150000 Total energy: -362.292478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.292478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.292478 (E_RNA) where: Base-Base interactions energy: -259.906 where: short stacking energy: -113.310 Base-Backbone interact. energy: -0.042 local terms energy: -102.764202 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -310.658046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.658046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.658046 (E_RNA) where: Base-Base interactions energy: -202.539 where: short stacking energy: -84.599 Base-Backbone interact. energy: 0.919 local terms energy: -109.599633 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -20.351 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: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -259.660752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.660752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.660752 (E_RNA) where: Base-Base interactions energy: -154.043 where: short stacking energy: -68.289 Base-Backbone interact. energy: -0.258 local terms energy: -105.360012 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -17.013 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: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -217.174728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.174728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.174728 (E_RNA) where: Base-Base interactions energy: -129.630 where: short stacking energy: -66.722 Base-Backbone interact. energy: 2.729 local terms energy: -90.274315 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -12.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -142.525122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.525122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.525122 (E_RNA) where: Base-Base interactions energy: -56.066 where: short stacking energy: -51.820 Base-Backbone interact. energy: -1.526 local terms energy: -84.933285 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -12.960 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -521.925352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.925352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.925352 (E_RNA) where: Base-Base interactions energy: -361.650 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.042 local terms energy: -160.233907 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -498.934237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.934237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.934237 (E_RNA) where: Base-Base interactions energy: -345.777 where: short stacking energy: -137.259 Base-Backbone interact. energy: -0.514 local terms energy: -153.225339 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -481.559214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.559214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.559214 (E_RNA) where: Base-Base interactions energy: -332.190 where: short stacking energy: -135.021 Base-Backbone interact. energy: -1.133 local terms energy: -148.236470 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -39.420 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: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -422.473014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.473014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.473014 (E_RNA) where: Base-Base interactions energy: -286.668 where: short stacking energy: -124.804 Base-Backbone interact. energy: -0.584 local terms energy: -135.220183 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -422.790448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.790448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.790448 (E_RNA) where: Base-Base interactions energy: -290.313 where: short stacking energy: -110.168 Base-Backbone interact. energy: -0.484 local terms energy: -131.993651 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -367.876856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.876856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.876856 (E_RNA) where: Base-Base interactions energy: -242.525 where: short stacking energy: -120.420 Base-Backbone interact. energy: 0.165 local terms energy: -125.516369 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -347.626272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.626272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.626272 (E_RNA) where: Base-Base interactions energy: -229.083 where: short stacking energy: -97.724 Base-Backbone interact. energy: -1.362 local terms energy: -117.181664 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -273.613309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.613309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.613309 (E_RNA) where: Base-Base interactions energy: -151.232 where: short stacking energy: -82.356 Base-Backbone interact. energy: -0.307 local terms energy: -122.674943 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -235.875506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.875506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.875506 (E_RNA) where: Base-Base interactions energy: -132.789 where: short stacking energy: -68.415 Base-Backbone interact. energy: 0.437 local terms energy: -103.524247 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -14.174 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: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -162.375039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.375039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.375039 (E_RNA) where: Base-Base interactions energy: -70.217 where: short stacking energy: -47.826 Base-Backbone interact. energy: 0.578 local terms energy: -92.736718 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -6.452 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: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -516.044441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.044441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.044441 (E_RNA) where: Base-Base interactions energy: -343.425 where: short stacking energy: -149.724 Base-Backbone interact. energy: -1.329 local terms energy: -171.290867 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -494.843113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.843113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.843113 (E_RNA) where: Base-Base interactions energy: -356.366 where: short stacking energy: -142.876 Base-Backbone interact. energy: 0.156 local terms energy: -138.633551 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -35.549 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: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -473.209030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.209030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.209030 (E_RNA) where: Base-Base interactions energy: -343.662 where: short stacking energy: -131.192 Base-Backbone interact. energy: -0.803 local terms energy: -134.553741 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.810 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -429.796245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.796245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.796245 (E_RNA) where: Base-Base interactions energy: -291.830 where: short stacking energy: -119.756 Base-Backbone interact. energy: 1.087 local terms energy: -139.052568 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.957 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: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -426.048539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.048539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.048539 (E_RNA) where: Base-Base interactions energy: -296.752 where: short stacking energy: -117.042 Base-Backbone interact. energy: -1.475 local terms energy: -127.821179 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -347.249046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.249046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.249046 (E_RNA) where: Base-Base interactions energy: -217.875 where: short stacking energy: -97.356 Base-Backbone interact. energy: 0.340 local terms energy: -129.714156 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -20.430 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: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -328.944558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.944558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.944558 (E_RNA) where: Base-Base interactions energy: -207.624 where: short stacking energy: -79.336 Base-Backbone interact. energy: -0.395 local terms energy: -120.949978 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -272.378041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.378041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.378041 (E_RNA) where: Base-Base interactions energy: -154.703 where: short stacking energy: -82.362 Base-Backbone interact. energy: -0.225 local terms energy: -118.760211 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -243.103277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.103277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.103277 (E_RNA) where: Base-Base interactions energy: -136.497 where: short stacking energy: -75.750 Base-Backbone interact. energy: -0.641 local terms energy: -105.965171 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -11.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -198.229631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.229631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.229631 (E_RNA) where: Base-Base interactions energy: -101.560 where: short stacking energy: -55.752 Base-Backbone interact. energy: 0.736 local terms energy: -97.406492 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -7.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -530.445301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.445301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.445301 (E_RNA) where: Base-Base interactions energy: -359.199 where: short stacking energy: -160.723 Base-Backbone interact. energy: -1.178 local terms energy: -170.067816 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -495.420482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.420482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.420482 (E_RNA) where: Base-Base interactions energy: -354.474 where: short stacking energy: -140.808 Base-Backbone interact. energy: -0.486 local terms energy: -140.460274 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -34.162 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: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -474.317378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.317378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.317378 (E_RNA) where: Base-Base interactions energy: -340.547 where: short stacking energy: -130.710 Base-Backbone interact. energy: 1.090 local terms energy: -135.935215 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -411.847202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.847202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.847202 (E_RNA) where: Base-Base interactions energy: -277.098 where: short stacking energy: -129.177 Base-Backbone interact. energy: 0.967 local terms energy: -135.716434 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -441.152886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.152886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.152886 (E_RNA) where: Base-Base interactions energy: -310.004 where: short stacking energy: -125.674 Base-Backbone interact. energy: -0.162 local terms energy: -130.986747 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -350.454090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.454090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.454090 (E_RNA) where: Base-Base interactions energy: -231.850 where: short stacking energy: -100.856 Base-Backbone interact. energy: -1.422 local terms energy: -117.182325 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -17.621 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: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -340.706454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.706454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.706454 (E_RNA) where: Base-Base interactions energy: -222.791 where: short stacking energy: -100.935 Base-Backbone interact. energy: -1.357 local terms energy: -116.559094 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -20.967 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: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -268.439237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.439237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.439237 (E_RNA) where: Base-Base interactions energy: -158.720 where: short stacking energy: -73.724 Base-Backbone interact. energy: 0.002 local terms energy: -109.721812 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -217.256757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.256757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.256757 (E_RNA) where: Base-Base interactions energy: -121.937 where: short stacking energy: -67.919 Base-Backbone interact. energy: -0.227 local terms energy: -95.092822 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -139.163812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.163812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.163812 (E_RNA) where: Base-Base interactions energy: -75.111 where: short stacking energy: -36.016 Base-Backbone interact. energy: -0.471 local terms energy: -65.564884 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -15.071 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: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -533.432723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.432723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.432723 (E_RNA) where: Base-Base interactions energy: -372.895 where: short stacking energy: -160.276 Base-Backbone interact. energy: -1.294 local terms energy: -159.244454 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -489.637047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.637047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.637047 (E_RNA) where: Base-Base interactions energy: -350.675 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.532 local terms energy: -138.430220 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -482.929757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.929757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.929757 (E_RNA) where: Base-Base interactions energy: -339.771 where: short stacking energy: -131.759 Base-Backbone interact. energy: 0.058 local terms energy: -143.216724 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -447.814825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.814825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.814825 (E_RNA) where: Base-Base interactions energy: -314.235 where: short stacking energy: -132.595 Base-Backbone interact. energy: 0.362 local terms energy: -133.941154 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -393.904911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.904911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.904911 (E_RNA) where: Base-Base interactions energy: -268.483 where: short stacking energy: -109.176 Base-Backbone interact. energy: -0.670 local terms energy: -124.752535 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -28.534 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: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -352.410979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.410979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.410979 (E_RNA) where: Base-Base interactions energy: -223.918 where: short stacking energy: -99.657 Base-Backbone interact. energy: -2.073 local terms energy: -126.884141 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -314.866055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.866055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.866055 (E_RNA) where: Base-Base interactions energy: -204.959 where: short stacking energy: -87.356 Base-Backbone interact. energy: -0.468 local terms energy: -109.439381 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -267.438962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.438962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.438962 (E_RNA) where: Base-Base interactions energy: -154.150 where: short stacking energy: -78.130 Base-Backbone interact. energy: -0.159 local terms energy: -113.130231 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -19.023 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -230.159934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.159934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.159934 (E_RNA) where: Base-Base interactions energy: -134.116 where: short stacking energy: -73.207 Base-Backbone interact. energy: -0.489 local terms energy: -95.554760 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -137.084467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.084467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.084467 (E_RNA) where: Base-Base interactions energy: -38.227 where: short stacking energy: -36.790 Base-Backbone interact. energy: -0.318 local terms energy: -98.539529 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -539.023269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.023269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.023269 (E_RNA) where: Base-Base interactions energy: -374.183 where: short stacking energy: -158.854 Base-Backbone interact. energy: -1.938 local terms energy: -162.902234 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -501.693814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.693814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.693814 (E_RNA) where: Base-Base interactions energy: -352.885 where: short stacking energy: -133.082 Base-Backbone interact. energy: -2.390 local terms energy: -146.856080 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -480.073124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.073124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.073124 (E_RNA) where: Base-Base interactions energy: -334.911 where: short stacking energy: -127.412 Base-Backbone interact. energy: 1.968 local terms energy: -147.130904 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -30.671 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: 310 Temperature: 1.050000 Total energy: -428.825049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.825049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.825049 (E_RNA) where: Base-Base interactions energy: -294.538 where: short stacking energy: -128.352 Base-Backbone interact. energy: -0.133 local terms energy: -134.154407 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -16.869 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: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -410.541180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.541180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.541180 (E_RNA) where: Base-Base interactions energy: -291.387 where: short stacking energy: -130.531 Base-Backbone interact. energy: -1.923 local terms energy: -117.231667 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -32.269 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: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -355.677817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.677817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.677817 (E_RNA) where: Base-Base interactions energy: -230.062 where: short stacking energy: -97.347 Base-Backbone interact. energy: -0.400 local terms energy: -125.215344 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -358.173215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.173215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.173215 (E_RNA) where: Base-Base interactions energy: -236.670 where: short stacking energy: -94.048 Base-Backbone interact. energy: -1.458 local terms energy: -120.044867 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -238.791422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.791422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.791422 (E_RNA) where: Base-Base interactions energy: -135.469 where: short stacking energy: -75.684 Base-Backbone interact. energy: -0.255 local terms energy: -103.067214 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -223.362185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.362185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.362185 (E_RNA) where: Base-Base interactions energy: -125.733 where: short stacking energy: -68.829 Base-Backbone interact. energy: -0.440 local terms energy: -97.189015 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -9.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -151.148885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.148885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.148885 (E_RNA) where: Base-Base interactions energy: -54.959 where: short stacking energy: -42.088 Base-Backbone interact. energy: 2.998 local terms energy: -99.187535 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -531.306039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.306039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.306039 (E_RNA) where: Base-Base interactions energy: -366.376 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.640 local terms energy: -164.290069 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -502.193423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.193423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.193423 (E_RNA) where: Base-Base interactions energy: -363.536 where: short stacking energy: -137.636 Base-Backbone interact. energy: -0.382 local terms energy: -138.718187 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -473.277493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.277493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.277493 (E_RNA) where: Base-Base interactions energy: -329.384 where: short stacking energy: -125.805 Base-Backbone interact. energy: 0.331 local terms energy: -144.224070 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -436.543399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.543399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.543399 (E_RNA) where: Base-Base interactions energy: -310.410 where: short stacking energy: -120.890 Base-Backbone interact. energy: 0.278 local terms energy: -126.411401 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -26.259 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: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -381.467962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.467962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.467962 (E_RNA) where: Base-Base interactions energy: -254.712 where: short stacking energy: -104.816 Base-Backbone interact. energy: -2.058 local terms energy: -124.697564 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -360.420827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.420827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.420827 (E_RNA) where: Base-Base interactions energy: -231.936 where: short stacking energy: -107.368 Base-Backbone interact. energy: -0.099 local terms energy: -128.723949 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -329.342639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.342639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.342639 (E_RNA) where: Base-Base interactions energy: -203.194 where: short stacking energy: -85.215 Base-Backbone interact. energy: -1.576 local terms energy: -124.573367 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -18.103 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: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -273.526121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.526121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.526121 (E_RNA) where: Base-Base interactions energy: -155.066 where: short stacking energy: -85.245 Base-Backbone interact. energy: -1.955 local terms energy: -116.505861 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -250.591098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.591098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.591098 (E_RNA) where: Base-Base interactions energy: -151.644 where: short stacking energy: -75.782 Base-Backbone interact. energy: -0.343 local terms energy: -98.604726 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -14.586 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: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -140.640585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.640585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.640585 (E_RNA) where: Base-Base interactions energy: -60.390 where: short stacking energy: -38.771 Base-Backbone interact. energy: -0.471 local terms energy: -79.779561 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -0.607 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: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -529.089597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.089597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.089597 (E_RNA) where: Base-Base interactions energy: -361.984 where: short stacking energy: -143.967 Base-Backbone interact. energy: -0.523 local terms energy: -166.582862 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -507.502052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.502052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.502052 (E_RNA) where: Base-Base interactions energy: -357.304 where: short stacking energy: -142.200 Base-Backbone interact. energy: 0.256 local terms energy: -151.004958 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -481.178899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.178899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.178899 (E_RNA) where: Base-Base interactions energy: -338.746 where: short stacking energy: -128.581 Base-Backbone interact. energy: -0.775 local terms energy: -141.657728 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -28.686 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: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -442.378911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.378911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.378911 (E_RNA) where: Base-Base interactions energy: -309.442 where: short stacking energy: -123.260 Base-Backbone interact. energy: -0.354 local terms energy: -132.582227 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -27.413 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: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -352.195687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.195687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.195687 (E_RNA) where: Base-Base interactions energy: -227.380 where: short stacking energy: -106.079 Base-Backbone interact. energy: -0.280 local terms energy: -126.354592 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -393.020349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.020349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.020349 (E_RNA) where: Base-Base interactions energy: -270.137 where: short stacking energy: -114.388 Base-Backbone interact. energy: -0.629 local terms energy: -122.254973 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -328.526800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.526800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.526800 (E_RNA) where: Base-Base interactions energy: -212.351 where: short stacking energy: -98.689 Base-Backbone interact. energy: -1.987 local terms energy: -114.189432 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -5.542 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: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -266.634873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.634873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.634873 (E_RNA) where: Base-Base interactions energy: -164.525 where: short stacking energy: -67.568 Base-Backbone interact. energy: -0.632 local terms energy: -101.477653 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -7.148 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -283.712581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.712581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.712581 (E_RNA) where: Base-Base interactions energy: -176.652 where: short stacking energy: -91.974 Base-Backbone interact. energy: -0.132 local terms energy: -106.928918 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -148.102190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.102190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.102190 (E_RNA) where: Base-Base interactions energy: -66.119 where: short stacking energy: -59.022 Base-Backbone interact. energy: 0.279 local terms energy: -82.262175 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -6.524 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: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -521.463946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.463946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.463946 (E_RNA) where: Base-Base interactions energy: -370.359 where: short stacking energy: -149.214 Base-Backbone interact. energy: -0.097 local terms energy: -151.008008 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -506.676789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.676789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.676789 (E_RNA) where: Base-Base interactions energy: -359.389 where: short stacking energy: -141.143 Base-Backbone interact. energy: -0.847 local terms energy: -146.440199 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -20.958 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: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -466.323844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.323844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.323844 (E_RNA) where: Base-Base interactions energy: -328.207 where: short stacking energy: -125.843 Base-Backbone interact. energy: -0.452 local terms energy: -138.153773 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -450.156391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.156391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.156391 (E_RNA) where: Base-Base interactions energy: -313.779 where: short stacking energy: -115.511 Base-Backbone interact. energy: 0.121 local terms energy: -136.497679 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -29.568 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: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -335.682257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.682257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.682257 (E_RNA) where: Base-Base interactions energy: -222.939 where: short stacking energy: -110.693 Base-Backbone interact. energy: -0.674 local terms energy: -112.069237 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -403.240431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.240431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.240431 (E_RNA) where: Base-Base interactions energy: -282.219 where: short stacking energy: -120.243 Base-Backbone interact. energy: -0.983 local terms energy: -120.038858 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -33.839 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: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -359.950863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.950863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.950863 (E_RNA) where: Base-Base interactions energy: -242.837 where: short stacking energy: -119.715 Base-Backbone interact. energy: -0.351 local terms energy: -116.763445 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -291.517547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.517547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.517547 (E_RNA) where: Base-Base interactions energy: -172.053 where: short stacking energy: -81.531 Base-Backbone interact. energy: -0.759 local terms energy: -118.704952 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -262.889919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.889919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.889919 (E_RNA) where: Base-Base interactions energy: -165.876 where: short stacking energy: -69.530 Base-Backbone interact. energy: 0.496 local terms energy: -97.510460 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -7.064 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: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -136.877005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.877005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.877005 (E_RNA) where: Base-Base interactions energy: -57.560 where: short stacking energy: -54.019 Base-Backbone interact. energy: 0.486 local terms energy: -79.803732 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -4.945 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -513.820591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.820591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.820591 (E_RNA) where: Base-Base interactions energy: -349.833 where: short stacking energy: -142.999 Base-Backbone interact. energy: -0.218 local terms energy: -163.770533 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -42.452 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: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -497.340688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.340688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.340688 (E_RNA) where: Base-Base interactions energy: -357.949 where: short stacking energy: -137.296 Base-Backbone interact. energy: 1.289 local terms energy: -140.681517 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -30.757 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: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -472.712239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.712239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.712239 (E_RNA) where: Base-Base interactions energy: -347.516 where: short stacking energy: -140.650 Base-Backbone interact. energy: -0.727 local terms energy: -124.469164 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -445.667257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.667257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.667257 (E_RNA) where: Base-Base interactions energy: -315.618 where: short stacking energy: -122.473 Base-Backbone interact. energy: -1.636 local terms energy: -128.413021 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -412.074061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.074061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.074061 (E_RNA) where: Base-Base interactions energy: -269.689 where: short stacking energy: -116.502 Base-Backbone interact. energy: 0.532 local terms energy: -143.867096 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -334.097370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.097370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.097370 (E_RNA) where: Base-Base interactions energy: -213.832 where: short stacking energy: -97.775 Base-Backbone interact. energy: -2.365 local terms energy: -117.899469 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -20.070 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: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -288.501364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.501364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.501364 (E_RNA) where: Base-Base interactions energy: -164.571 where: short stacking energy: -83.015 Base-Backbone interact. energy: 0.723 local terms energy: -124.653423 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -335.364946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.364946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.364946 (E_RNA) where: Base-Base interactions energy: -227.176 where: short stacking energy: -92.978 Base-Backbone interact. energy: 2.038 local terms energy: -110.227013 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -19.255 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: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -293.205181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.205181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.205181 (E_RNA) where: Base-Base interactions energy: -188.066 where: short stacking energy: -88.763 Base-Backbone interact. energy: 0.316 local terms energy: -105.455069 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -18.210 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: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -141.256481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.256481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.256481 (E_RNA) where: Base-Base interactions energy: -61.256 where: short stacking energy: -45.615 Base-Backbone interact. energy: -0.561 local terms energy: -79.438960 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -519.743813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.743813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.743813 (E_RNA) where: Base-Base interactions energy: -361.814 where: short stacking energy: -146.781 Base-Backbone interact. energy: -0.895 local terms energy: -157.035037 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -42.132 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: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -482.910520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.910520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.910520 (E_RNA) where: Base-Base interactions energy: -337.211 where: short stacking energy: -118.984 Base-Backbone interact. energy: -0.933 local terms energy: -144.766643 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -476.341343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.341343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.341343 (E_RNA) where: Base-Base interactions energy: -350.356 where: short stacking energy: -135.932 Base-Backbone interact. energy: -1.223 local terms energy: -124.762205 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -23.732 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: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -445.691823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.691823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.691823 (E_RNA) where: Base-Base interactions energy: -315.113 where: short stacking energy: -116.263 Base-Backbone interact. energy: 0.220 local terms energy: -130.799224 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -416.269913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.269913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.269913 (E_RNA) where: Base-Base interactions energy: -291.767 where: short stacking energy: -121.515 Base-Backbone interact. energy: -1.404 local terms energy: -123.099353 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -305.559966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.559966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.559966 (E_RNA) where: Base-Base interactions energy: -198.487 where: short stacking energy: -107.586 Base-Backbone interact. energy: -0.114 local terms energy: -108.585195 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -331.100617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.100617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.100617 (E_RNA) where: Base-Base interactions energy: -219.316 where: short stacking energy: -97.555 Base-Backbone interact. energy: 1.704 local terms energy: -113.489241 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -336.213919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.213919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.213919 (E_RNA) where: Base-Base interactions energy: -221.931 where: short stacking energy: -91.976 Base-Backbone interact. energy: -0.594 local terms energy: -113.688403 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -262.184786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.184786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.184786 (E_RNA) where: Base-Base interactions energy: -171.651 where: short stacking energy: -65.538 Base-Backbone interact. energy: -2.888 local terms energy: -87.645511 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -12.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -117.591796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.591796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.591796 (E_RNA) where: Base-Base interactions energy: -41.204 where: short stacking energy: -34.008 Base-Backbone interact. energy: 1.235 local terms energy: -78.383098 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: 2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -518.932646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.932646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.932646 (E_RNA) where: Base-Base interactions energy: -362.862 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.020 local terms energy: -156.050275 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -477.987336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.987336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.987336 (E_RNA) where: Base-Base interactions energy: -337.341 where: short stacking energy: -128.572 Base-Backbone interact. energy: -0.024 local terms energy: -140.622371 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -25.253 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: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -474.813354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.813354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.813354 (E_RNA) where: Base-Base interactions energy: -339.497 where: short stacking energy: -134.000 Base-Backbone interact. energy: -1.052 local terms energy: -134.554847 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -449.159156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.159156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.159156 (E_RNA) where: Base-Base interactions energy: -326.630 where: short stacking energy: -114.830 Base-Backbone interact. energy: -0.813 local terms energy: -121.716059 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -395.889276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.889276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.889276 (E_RNA) where: Base-Base interactions energy: -273.939 where: short stacking energy: -120.551 Base-Backbone interact. energy: -0.230 local terms energy: -121.719864 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -29.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -300.369334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.369334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.369334 (E_RNA) where: Base-Base interactions energy: -188.104 where: short stacking energy: -94.047 Base-Backbone interact. energy: -1.360 local terms energy: -110.906125 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -327.607974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.607974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.607974 (E_RNA) where: Base-Base interactions energy: -204.928 where: short stacking energy: -95.111 Base-Backbone interact. energy: -0.091 local terms energy: -122.588978 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -24.027 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: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -304.891742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.891742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.891742 (E_RNA) where: Base-Base interactions energy: -192.688 where: short stacking energy: -77.537 Base-Backbone interact. energy: -1.438 local terms energy: -110.765386 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -215.042160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.042160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.042160 (E_RNA) where: Base-Base interactions energy: -109.222 where: short stacking energy: -59.973 Base-Backbone interact. energy: -0.047 local terms energy: -105.772372 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -142.695421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.695421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.695421 (E_RNA) where: Base-Base interactions energy: -60.364 where: short stacking energy: -49.360 Base-Backbone interact. energy: -0.043 local terms energy: -82.287922 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: 0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -520.304316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.304316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.304316 (E_RNA) where: Base-Base interactions energy: -352.799 where: short stacking energy: -148.297 Base-Backbone interact. energy: -0.430 local terms energy: -167.075859 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -465.406519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.406519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.406519 (E_RNA) where: Base-Base interactions energy: -329.301 where: short stacking energy: -133.054 Base-Backbone interact. energy: 0.520 local terms energy: -136.625805 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -465.408374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.408374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.408374 (E_RNA) where: Base-Base interactions energy: -334.528 where: short stacking energy: -126.441 Base-Backbone interact. energy: -0.841 local terms energy: -130.039376 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -413.012541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.012541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.012541 (E_RNA) where: Base-Base interactions energy: -281.720 where: short stacking energy: -117.607 Base-Backbone interact. energy: -2.622 local terms energy: -128.670260 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -445.027539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.027539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.027539 (E_RNA) where: Base-Base interactions energy: -310.958 where: short stacking energy: -120.499 Base-Backbone interact. energy: -1.544 local terms energy: -132.525549 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -29.023 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: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -345.641227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.641227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.641227 (E_RNA) where: Base-Base interactions energy: -230.854 where: short stacking energy: -100.545 Base-Backbone interact. energy: -0.301 local terms energy: -114.486465 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -26.224 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: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -283.048193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.048193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.048193 (E_RNA) where: Base-Base interactions energy: -169.328 where: short stacking energy: -82.525 Base-Backbone interact. energy: 1.371 local terms energy: -116.049260 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -296.404077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.404077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.404077 (E_RNA) where: Base-Base interactions energy: -189.622 where: short stacking energy: -85.832 Base-Backbone interact. energy: 0.139 local terms energy: -106.920505 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -14.533 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: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -293.171026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.171026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.171026 (E_RNA) where: Base-Base interactions energy: -184.084 where: short stacking energy: -85.455 Base-Backbone interact. energy: 1.459 local terms energy: -110.545453 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -15.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -135.547171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.547171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.547171 (E_RNA) where: Base-Base interactions energy: -52.991 where: short stacking energy: -40.735 Base-Backbone interact. energy: -0.717 local terms energy: -81.839236 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: 0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -525.103771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.103771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.103771 (E_RNA) where: Base-Base interactions energy: -365.992 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.153 local terms energy: -158.958634 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -47.686 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: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -465.850540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.850540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.850540 (E_RNA) where: Base-Base interactions energy: -327.248 where: short stacking energy: -124.279 Base-Backbone interact. energy: -2.166 local terms energy: -138.381538 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -459.895042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.895042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.895042 (E_RNA) where: Base-Base interactions energy: -326.803 where: short stacking energy: -123.486 Base-Backbone interact. energy: -0.487 local terms energy: -132.717753 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -426.517808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.517808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.517808 (E_RNA) where: Base-Base interactions energy: -302.735 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.140 local terms energy: -123.643062 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -442.905977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.905977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.905977 (E_RNA) where: Base-Base interactions energy: -318.890 where: short stacking energy: -121.388 Base-Backbone interact. energy: 1.271 local terms energy: -125.287015 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -25.446 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: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -328.710362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.710362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.710362 (E_RNA) where: Base-Base interactions energy: -218.307 where: short stacking energy: -95.401 Base-Backbone interact. energy: -0.322 local terms energy: -110.080752 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -19.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -331.083411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.083411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.083411 (E_RNA) where: Base-Base interactions energy: -223.023 where: short stacking energy: -93.592 Base-Backbone interact. energy: -0.626 local terms energy: -107.434076 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -18.452 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: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -273.135924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.135924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.135924 (E_RNA) where: Base-Base interactions energy: -160.129 where: short stacking energy: -87.667 Base-Backbone interact. energy: -1.013 local terms energy: -111.994180 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -14.462 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: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -303.751062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.751062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.751062 (E_RNA) where: Base-Base interactions energy: -195.369 where: short stacking energy: -88.173 Base-Backbone interact. energy: -0.205 local terms energy: -108.177216 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -131.317582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.317582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.317582 (E_RNA) where: Base-Base interactions energy: -40.856 where: short stacking energy: -36.535 Base-Backbone interact. energy: 1.851 local terms energy: -92.742610 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -20.595 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: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -529.770891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.770891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.770891 (E_RNA) where: Base-Base interactions energy: -363.429 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.427 local terms energy: -165.915116 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -476.588238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.588238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.588238 (E_RNA) where: Base-Base interactions energy: -347.235 where: short stacking energy: -128.680 Base-Backbone interact. energy: -0.815 local terms energy: -128.538525 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -459.594924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.594924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.594924 (E_RNA) where: Base-Base interactions energy: -325.990 where: short stacking energy: -124.613 Base-Backbone interact. energy: 0.187 local terms energy: -134.070700 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -434.332372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.332372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.332372 (E_RNA) where: Base-Base interactions energy: -307.618 where: short stacking energy: -105.242 Base-Backbone interact. energy: -1.950 local terms energy: -124.764384 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -24.349 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: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -393.501546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.501546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.501546 (E_RNA) where: Base-Base interactions energy: -263.536 where: short stacking energy: -115.060 Base-Backbone interact. energy: 1.149 local terms energy: -131.114623 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -366.004571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.004571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.004571 (E_RNA) where: Base-Base interactions energy: -238.513 where: short stacking energy: -96.668 Base-Backbone interact. energy: -0.540 local terms energy: -126.952160 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -328.028912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.028912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.028912 (E_RNA) where: Base-Base interactions energy: -218.448 where: short stacking energy: -103.816 Base-Backbone interact. energy: -0.295 local terms energy: -109.285434 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -309.338729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.338729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.338729 (E_RNA) where: Base-Base interactions energy: -198.599 where: short stacking energy: -87.108 Base-Backbone interact. energy: -0.154 local terms energy: -110.585172 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -265.913968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.913968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.913968 (E_RNA) where: Base-Base interactions energy: -156.742 where: short stacking energy: -70.915 Base-Backbone interact. energy: -0.791 local terms energy: -108.381326 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -137.699050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.699050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.699050 (E_RNA) where: Base-Base interactions energy: -44.050 where: short stacking energy: -37.046 Base-Backbone interact. energy: -1.252 local terms energy: -92.396703 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -525.568151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.568151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.568151 (E_RNA) where: Base-Base interactions energy: -360.179 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.622 local terms energy: -164.767921 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -469.780506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.780506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.780506 (E_RNA) where: Base-Base interactions energy: -331.752 where: short stacking energy: -130.705 Base-Backbone interact. energy: -1.874 local terms energy: -136.154193 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -27.963 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: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -455.794828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.794828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.794828 (E_RNA) where: Base-Base interactions energy: -321.864 where: short stacking energy: -122.639 Base-Backbone interact. energy: -0.613 local terms energy: -133.317573 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -458.137801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.137801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.137801 (E_RNA) where: Base-Base interactions energy: -320.439 where: short stacking energy: -121.785 Base-Backbone interact. energy: -0.235 local terms energy: -137.464196 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -387.511486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.511486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.511486 (E_RNA) where: Base-Base interactions energy: -251.533 where: short stacking energy: -108.374 Base-Backbone interact. energy: -1.500 local terms energy: -134.478698 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -401.174920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.174920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.174920 (E_RNA) where: Base-Base interactions energy: -277.796 where: short stacking energy: -111.622 Base-Backbone interact. energy: -1.138 local terms energy: -122.240118 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -338.452286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.452286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.452286 (E_RNA) where: Base-Base interactions energy: -230.028 where: short stacking energy: -100.917 Base-Backbone interact. energy: 1.549 local terms energy: -109.973024 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -290.842359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.842359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.842359 (E_RNA) where: Base-Base interactions energy: -189.840 where: short stacking energy: -84.726 Base-Backbone interact. energy: -1.984 local terms energy: -99.018212 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -12.240 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: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -260.725154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.725154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.725154 (E_RNA) where: Base-Base interactions energy: -154.046 where: short stacking energy: -67.142 Base-Backbone interact. energy: -0.467 local terms energy: -106.211532 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -12.039 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: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -137.437320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.437320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.437320 (E_RNA) where: Base-Base interactions energy: -61.301 where: short stacking energy: -53.598 Base-Backbone interact. energy: 0.179 local terms energy: -77.357875 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -1.099 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: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -529.811929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.811929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.811929 (E_RNA) where: Base-Base interactions energy: -364.079 where: short stacking energy: -154.077 Base-Backbone interact. energy: -1.108 local terms energy: -164.625109 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -464.586963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.586963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.586963 (E_RNA) where: Base-Base interactions energy: -327.049 where: short stacking energy: -121.920 Base-Backbone interact. energy: 0.599 local terms energy: -138.136499 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -456.781508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.781508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.781508 (E_RNA) where: Base-Base interactions energy: -314.052 where: short stacking energy: -109.288 Base-Backbone interact. energy: -1.301 local terms energy: -141.711887 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -407.361192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.361192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.361192 (E_RNA) where: Base-Base interactions energy: -279.748 where: short stacking energy: -118.062 Base-Backbone interact. energy: -1.103 local terms energy: -126.510681 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -447.230051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.230051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.230051 (E_RNA) where: Base-Base interactions energy: -308.289 where: short stacking energy: -114.476 Base-Backbone interact. energy: -0.641 local terms energy: -138.299928 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -402.194575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.194575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.194575 (E_RNA) where: Base-Base interactions energy: -271.371 where: short stacking energy: -112.269 Base-Backbone interact. energy: -1.073 local terms energy: -129.750708 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -26.411 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: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -328.226895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.226895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.226895 (E_RNA) where: Base-Base interactions energy: -227.517 where: short stacking energy: -91.782 Base-Backbone interact. energy: 1.783 local terms energy: -102.492686 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -294.781292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.781292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.781292 (E_RNA) where: Base-Base interactions energy: -186.450 where: short stacking energy: -79.208 Base-Backbone interact. energy: -1.484 local terms energy: -106.847728 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -271.769073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.769073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.769073 (E_RNA) where: Base-Base interactions energy: -171.611 where: short stacking energy: -79.291 Base-Backbone interact. energy: -0.142 local terms energy: -100.015834 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -123.922017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.922017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.922017 (E_RNA) where: Base-Base interactions energy: -42.489 where: short stacking energy: -39.640 Base-Backbone interact. energy: -1.022 local terms energy: -81.552450 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -525.179046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.179046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.179046 (E_RNA) where: Base-Base interactions energy: -364.323 where: short stacking energy: -154.123 Base-Backbone interact. energy: -0.113 local terms energy: -160.743338 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -474.434671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.434671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.434671 (E_RNA) where: Base-Base interactions energy: -328.872 where: short stacking energy: -122.726 Base-Backbone interact. energy: -1.143 local terms energy: -144.439743 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -442.994435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.994435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.994435 (E_RNA) where: Base-Base interactions energy: -300.130 where: short stacking energy: -117.939 Base-Backbone interact. energy: 0.010 local terms energy: -144.219102 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -400.143893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.143893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.143893 (E_RNA) where: Base-Base interactions energy: -266.811 where: short stacking energy: -120.481 Base-Backbone interact. energy: -1.084 local terms energy: -132.249135 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -33.432 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: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -409.804961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.804961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.804961 (E_RNA) where: Base-Base interactions energy: -277.530 where: short stacking energy: -115.389 Base-Backbone interact. energy: 1.004 local terms energy: -133.279095 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -30.744 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: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -402.425360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.425360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.425360 (E_RNA) where: Base-Base interactions energy: -275.149 where: short stacking energy: -111.424 Base-Backbone interact. energy: -1.828 local terms energy: -125.570910 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -322.225038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.225038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.225038 (E_RNA) where: Base-Base interactions energy: -208.173 where: short stacking energy: -83.125 Base-Backbone interact. energy: -0.892 local terms energy: -113.160495 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -13.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -331.495748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.495748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.495748 (E_RNA) where: Base-Base interactions energy: -208.571 where: short stacking energy: -96.200 Base-Backbone interact. energy: -1.220 local terms energy: -121.705290 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -19.904 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: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -272.786044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.786044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.786044 (E_RNA) where: Base-Base interactions energy: -152.377 where: short stacking energy: -72.399 Base-Backbone interact. energy: -0.757 local terms energy: -119.652437 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -11.213 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: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -123.288788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.288788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.288788 (E_RNA) where: Base-Base interactions energy: -49.808 where: short stacking energy: -41.164 Base-Backbone interact. energy: -1.948 local terms energy: -71.532990 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: 2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -522.430569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.430569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.430569 (E_RNA) where: Base-Base interactions energy: -362.397 where: short stacking energy: -168.191 Base-Backbone interact. energy: -0.141 local terms energy: -159.893309 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -49.260 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: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -472.461591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.461591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.461591 (E_RNA) where: Base-Base interactions energy: -334.261 where: short stacking energy: -126.111 Base-Backbone interact. energy: -0.435 local terms energy: -137.766168 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -470.888354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.888354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.888354 (E_RNA) where: Base-Base interactions energy: -334.355 where: short stacking energy: -130.181 Base-Backbone interact. energy: 1.706 local terms energy: -138.239567 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -429.254594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.254594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.254594 (E_RNA) where: Base-Base interactions energy: -300.621 where: short stacking energy: -114.453 Base-Backbone interact. energy: -0.857 local terms energy: -127.776719 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -28.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -389.191540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.191540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.191540 (E_RNA) where: Base-Base interactions energy: -263.818 where: short stacking energy: -113.851 Base-Backbone interact. energy: -1.542 local terms energy: -123.832014 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -28.574 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: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -390.477416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.477416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.477416 (E_RNA) where: Base-Base interactions energy: -274.492 where: short stacking energy: -114.979 Base-Backbone interact. energy: -1.229 local terms energy: -114.755611 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -28.358 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: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -342.558399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.558399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.558399 (E_RNA) where: Base-Base interactions energy: -219.373 where: short stacking energy: -97.919 Base-Backbone interact. energy: -0.403 local terms energy: -122.783071 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -336.538102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.538102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.538102 (E_RNA) where: Base-Base interactions energy: -220.642 where: short stacking energy: -94.643 Base-Backbone interact. energy: 0.090 local terms energy: -115.985943 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -247.228054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.228054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.228054 (E_RNA) where: Base-Base interactions energy: -148.816 where: short stacking energy: -79.351 Base-Backbone interact. energy: -0.305 local terms energy: -98.108016 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -144.326396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.326396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.326396 (E_RNA) where: Base-Base interactions energy: -74.028 where: short stacking energy: -41.369 Base-Backbone interact. energy: -0.531 local terms energy: -72.299791 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -525.177545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.177545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.177545 (E_RNA) where: Base-Base interactions energy: -371.095 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.292 local terms energy: -153.790650 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -494.757156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.757156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.757156 (E_RNA) where: Base-Base interactions energy: -338.534 where: short stacking energy: -138.551 Base-Backbone interact. energy: -1.670 local terms energy: -154.552810 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -476.834887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.834887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.834887 (E_RNA) where: Base-Base interactions energy: -333.385 where: short stacking energy: -131.195 Base-Backbone interact. energy: 0.978 local terms energy: -144.428375 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -442.149162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.149162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.149162 (E_RNA) where: Base-Base interactions energy: -299.861 where: short stacking energy: -127.921 Base-Backbone interact. energy: -1.419 local terms energy: -140.869128 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -32.989 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: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -431.200692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.200692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.200692 (E_RNA) where: Base-Base interactions energy: -301.358 where: short stacking energy: -135.799 Base-Backbone interact. energy: -0.398 local terms energy: -129.444800 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -396.743872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.743872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.743872 (E_RNA) where: Base-Base interactions energy: -261.781 where: short stacking energy: -100.611 Base-Backbone interact. energy: -1.126 local terms energy: -133.836859 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -333.003263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.003263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.003263 (E_RNA) where: Base-Base interactions energy: -219.920 where: short stacking energy: -101.465 Base-Backbone interact. energy: -1.646 local terms energy: -112.702872 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -309.431944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.431944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.431944 (E_RNA) where: Base-Base interactions energy: -210.847 where: short stacking energy: -89.229 Base-Backbone interact. energy: -0.450 local terms energy: -98.134430 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -10.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -259.924475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.924475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.924475 (E_RNA) where: Base-Base interactions energy: -140.512 where: short stacking energy: -73.509 Base-Backbone interact. energy: -0.716 local terms energy: -118.695685 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -133.775756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.775756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.775756 (E_RNA) where: Base-Base interactions energy: -45.033 where: short stacking energy: -36.981 Base-Backbone interact. energy: -0.288 local terms energy: -90.465657 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: 9.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -534.128296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.128296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.128296 (E_RNA) where: Base-Base interactions energy: -367.786 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.819 local terms energy: -165.523532 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -479.117646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.117646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.117646 (E_RNA) where: Base-Base interactions energy: -333.205 where: short stacking energy: -128.316 Base-Backbone interact. energy: -0.245 local terms energy: -146.073307 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -31.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -478.196915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.196915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.196915 (E_RNA) where: Base-Base interactions energy: -331.321 where: short stacking energy: -133.285 Base-Backbone interact. energy: -1.309 local terms energy: -145.566536 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -38.031 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: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -443.053806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.053806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.053806 (E_RNA) where: Base-Base interactions energy: -309.300 where: short stacking energy: -123.349 Base-Backbone interact. energy: -0.395 local terms energy: -133.358411 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -32.191 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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -409.714206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.714206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.714206 (E_RNA) where: Base-Base interactions energy: -283.494 where: short stacking energy: -119.727 Base-Backbone interact. energy: -0.384 local terms energy: -125.835958 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -384.239045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.239045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.239045 (E_RNA) where: Base-Base interactions energy: -245.727 where: short stacking energy: -106.408 Base-Backbone interact. energy: -1.654 local terms energy: -136.858086 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -318.394998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.394998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.394998 (E_RNA) where: Base-Base interactions energy: -200.653 where: short stacking energy: -75.630 Base-Backbone interact. energy: -1.224 local terms energy: -116.517600 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -310.175304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.175304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.175304 (E_RNA) where: Base-Base interactions energy: -194.964 where: short stacking energy: -83.335 Base-Backbone interact. energy: 0.138 local terms energy: -115.348495 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -240.802957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.802957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.802957 (E_RNA) where: Base-Base interactions energy: -135.409 where: short stacking energy: -68.883 Base-Backbone interact. energy: -0.817 local terms energy: -104.576744 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -127.937969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.937969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.937969 (E_RNA) where: Base-Base interactions energy: -31.882 where: short stacking energy: -25.838 Base-Backbone interact. energy: -1.702 local terms energy: -94.354292 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: 0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -522.769945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.769945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.769945 (E_RNA) where: Base-Base interactions energy: -361.577 where: short stacking energy: -152.631 Base-Backbone interact. energy: -0.436 local terms energy: -160.756372 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -43.602 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: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -492.625739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.625739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.625739 (E_RNA) where: Base-Base interactions energy: -344.119 where: short stacking energy: -140.648 Base-Backbone interact. energy: -0.294 local terms energy: -148.212531 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -34.693 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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -427.714737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.714737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.714737 (E_RNA) where: Base-Base interactions energy: -290.596 where: short stacking energy: -105.033 Base-Backbone interact. energy: -0.535 local terms energy: -136.583713 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -459.775924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.775924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.775924 (E_RNA) where: Base-Base interactions energy: -316.464 where: short stacking energy: -123.873 Base-Backbone interact. energy: -0.488 local terms energy: -142.823806 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -34.516 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: 326 Temperature: 1.100000 Total energy: -354.250556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.250556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.250556 (E_RNA) where: Base-Base interactions energy: -222.041 where: short stacking energy: -105.408 Base-Backbone interact. energy: 0.127 local terms energy: -132.337306 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -389.894695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.894695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.894695 (E_RNA) where: Base-Base interactions energy: -274.365 where: short stacking energy: -111.884 Base-Backbone interact. energy: -0.381 local terms energy: -115.148317 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -335.735902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.735902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.735902 (E_RNA) where: Base-Base interactions energy: -222.704 where: short stacking energy: -110.733 Base-Backbone interact. energy: 0.264 local terms energy: -113.296742 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -303.186669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.186669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.186669 (E_RNA) where: Base-Base interactions energy: -204.183 where: short stacking energy: -91.934 Base-Backbone interact. energy: -1.170 local terms energy: -97.833667 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -243.855261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.855261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.855261 (E_RNA) where: Base-Base interactions energy: -149.300 where: short stacking energy: -74.820 Base-Backbone interact. energy: -0.108 local terms energy: -94.446614 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -154.864713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.864713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.864713 (E_RNA) where: Base-Base interactions energy: -65.008 where: short stacking energy: -38.032 Base-Backbone interact. energy: -1.860 local terms energy: -87.996035 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: 1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -525.762233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.762233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.762233 (E_RNA) where: Base-Base interactions energy: -362.054 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.445 local terms energy: -163.263219 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -517.458605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.458605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.458605 (E_RNA) where: Base-Base interactions energy: -363.028 where: short stacking energy: -146.678 Base-Backbone interact. energy: -1.079 local terms energy: -153.351695 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -36.681 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -454.743066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.743066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.743066 (E_RNA) where: Base-Base interactions energy: -307.224 where: short stacking energy: -131.974 Base-Backbone interact. energy: -2.006 local terms energy: -145.513361 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -35.381 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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -460.844571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.844571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.844571 (E_RNA) where: Base-Base interactions energy: -314.905 where: short stacking energy: -130.951 Base-Backbone interact. energy: -1.414 local terms energy: -144.524861 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -42.769 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: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -408.420167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.420167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.420167 (E_RNA) where: Base-Base interactions energy: -271.006 where: short stacking energy: -122.769 Base-Backbone interact. energy: -1.707 local terms energy: -135.707373 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -341.381566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.381566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.381566 (E_RNA) where: Base-Base interactions energy: -219.653 where: short stacking energy: -101.464 Base-Backbone interact. energy: -0.889 local terms energy: -120.840307 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -24.634 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: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -377.979360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.979360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.979360 (E_RNA) where: Base-Base interactions energy: -264.380 where: short stacking energy: -107.697 Base-Backbone interact. energy: -0.190 local terms energy: -113.410189 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -22.299 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: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -323.730819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.730819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.730819 (E_RNA) where: Base-Base interactions energy: -210.865 where: short stacking energy: -96.341 Base-Backbone interact. energy: -0.123 local terms energy: -114.270364 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -258.732596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.732596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.732596 (E_RNA) where: Base-Base interactions energy: -148.025 where: short stacking energy: -87.531 Base-Backbone interact. energy: -0.175 local terms energy: -110.532559 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -174.568131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.568131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.568131 (E_RNA) where: Base-Base interactions energy: -82.245 where: short stacking energy: -40.155 Base-Backbone interact. energy: -0.362 local terms energy: -91.960951 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -521.814519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.814519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.814519 (E_RNA) where: Base-Base interactions energy: -357.391 where: short stacking energy: -153.964 Base-Backbone interact. energy: -0.613 local terms energy: -163.811444 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -502.576220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.576220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.576220 (E_RNA) where: Base-Base interactions energy: -349.280 where: short stacking energy: -137.043 Base-Backbone interact. energy: -1.652 local terms energy: -151.643504 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -40.784 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: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -477.924223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.924223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.924223 (E_RNA) where: Base-Base interactions energy: -336.242 where: short stacking energy: -139.640 Base-Backbone interact. energy: -0.975 local terms energy: -140.707795 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -38.280 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: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -451.325299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.325299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.325299 (E_RNA) where: Base-Base interactions energy: -304.104 where: short stacking energy: -131.873 Base-Backbone interact. energy: -0.915 local terms energy: -146.306701 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -396.582677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.582677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.582677 (E_RNA) where: Base-Base interactions energy: -271.389 where: short stacking energy: -112.941 Base-Backbone interact. energy: -1.041 local terms energy: -124.152232 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -343.770685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.770685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.770685 (E_RNA) where: Base-Base interactions energy: -224.651 where: short stacking energy: -104.809 Base-Backbone interact. energy: 1.860 local terms energy: -120.980028 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -26.499 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: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -393.410639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.410639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.410639 (E_RNA) where: Base-Base interactions energy: -258.024 where: short stacking energy: -121.651 Base-Backbone interact. energy: -2.017 local terms energy: -133.370204 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -35.182 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: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -300.913168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.913168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.913168 (E_RNA) where: Base-Base interactions energy: -200.632 where: short stacking energy: -89.456 Base-Backbone interact. energy: 0.007 local terms energy: -100.288062 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -277.666294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.666294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.666294 (E_RNA) where: Base-Base interactions energy: -161.621 where: short stacking energy: -84.168 Base-Backbone interact. energy: -0.044 local terms energy: -116.001193 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -174.408588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.408588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.408588 (E_RNA) where: Base-Base interactions energy: -96.807 where: short stacking energy: -52.202 Base-Backbone interact. energy: 1.650 local terms energy: -79.251740 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: 0.202 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -519.682614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.682614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.682614 (E_RNA) where: Base-Base interactions energy: -363.978 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.000 local terms energy: -155.704341 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -489.418658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.418658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.418658 (E_RNA) where: Base-Base interactions energy: -344.039 where: short stacking energy: -133.531 Base-Backbone interact. energy: 0.448 local terms energy: -145.827486 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -481.505496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.505496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.505496 (E_RNA) where: Base-Base interactions energy: -337.068 where: short stacking energy: -131.508 Base-Backbone interact. energy: -0.664 local terms energy: -143.772897 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -39.846 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: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -423.276440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.276440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.276440 (E_RNA) where: Base-Base interactions energy: -288.081 where: short stacking energy: -122.211 Base-Backbone interact. energy: -0.902 local terms energy: -134.294199 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -432.834788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.834788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.834788 (E_RNA) where: Base-Base interactions energy: -293.754 where: short stacking energy: -117.883 Base-Backbone interact. energy: 0.988 local terms energy: -140.068094 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -402.149396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.149396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.149396 (E_RNA) where: Base-Base interactions energy: -276.320 where: short stacking energy: -102.085 Base-Backbone interact. energy: -0.645 local terms energy: -125.184063 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -341.227756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.227756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.227756 (E_RNA) where: Base-Base interactions energy: -220.968 where: short stacking energy: -97.051 Base-Backbone interact. energy: 0.522 local terms energy: -121.572114 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -254.014689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.014689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.014689 (E_RNA) where: Base-Base interactions energy: -148.719 where: short stacking energy: -73.789 Base-Backbone interact. energy: -0.350 local terms energy: -105.360344 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -12.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -261.791514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.791514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.791514 (E_RNA) where: Base-Base interactions energy: -168.170 where: short stacking energy: -78.531 Base-Backbone interact. energy: -0.530 local terms energy: -93.091269 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -14.253 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: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -183.216846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.216846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.216846 (E_RNA) where: Base-Base interactions energy: -83.246 where: short stacking energy: -48.698 Base-Backbone interact. energy: -0.377 local terms energy: -99.593628 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -3.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -530.728006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.728006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.728006 (E_RNA) where: Base-Base interactions energy: -370.276 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.496 local terms energy: -160.646354 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -471.631023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.631023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.631023 (E_RNA) where: Base-Base interactions energy: -339.829 where: short stacking energy: -125.527 Base-Backbone interact. energy: -0.428 local terms energy: -131.374331 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -24.187 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: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -473.426985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.426985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426985 (E_RNA) where: Base-Base interactions energy: -333.114 where: short stacking energy: -134.073 Base-Backbone interact. energy: -1.582 local terms energy: -139.512678 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -431.590364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.590364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.590364 (E_RNA) where: Base-Base interactions energy: -298.171 where: short stacking energy: -133.717 Base-Backbone interact. energy: -1.344 local terms energy: -132.075383 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -408.341147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.341147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.341147 (E_RNA) where: Base-Base interactions energy: -277.618 where: short stacking energy: -115.275 Base-Backbone interact. energy: -0.238 local terms energy: -130.485427 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -394.229458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.229458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.229458 (E_RNA) where: Base-Base interactions energy: -272.585 where: short stacking energy: -118.034 Base-Backbone interact. energy: -0.307 local terms energy: -121.337476 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -323.807869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.807869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.807869 (E_RNA) where: Base-Base interactions energy: -218.637 where: short stacking energy: -97.525 Base-Backbone interact. energy: -0.370 local terms energy: -104.850984 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -16.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -259.308219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.308219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.308219 (E_RNA) where: Base-Base interactions energy: -159.980 where: short stacking energy: -85.382 Base-Backbone interact. energy: -0.453 local terms energy: -98.875741 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -14.996 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: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -265.136567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.136567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.136567 (E_RNA) where: Base-Base interactions energy: -171.272 where: short stacking energy: -75.311 Base-Backbone interact. energy: -0.027 local terms energy: -95.174847 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -15.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -128.505907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.505907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.505907 (E_RNA) where: Base-Base interactions energy: -53.517 where: short stacking energy: -47.993 Base-Backbone interact. energy: 4.847 local terms energy: -79.835830 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: 1.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -528.759010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.759010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.759010 (E_RNA) where: Base-Base interactions energy: -371.130 where: short stacking energy: -151.101 Base-Backbone interact. energy: -0.758 local terms energy: -156.876694 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -477.166102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.166102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.166102 (E_RNA) where: Base-Base interactions energy: -338.855 where: short stacking energy: -121.054 Base-Backbone interact. energy: 1.264 local terms energy: -139.574374 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -472.672452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.672452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.672452 (E_RNA) where: Base-Base interactions energy: -326.859 where: short stacking energy: -128.708 Base-Backbone interact. energy: -0.765 local terms energy: -145.047645 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -423.713336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.713336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.713336 (E_RNA) where: Base-Base interactions energy: -288.367 where: short stacking energy: -126.612 Base-Backbone interact. energy: -2.725 local terms energy: -132.621737 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -405.803472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.803472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.803472 (E_RNA) where: Base-Base interactions energy: -292.434 where: short stacking energy: -110.822 Base-Backbone interact. energy: -0.070 local terms energy: -113.298858 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -381.556757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.556757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.556757 (E_RNA) where: Base-Base interactions energy: -252.229 where: short stacking energy: -121.025 Base-Backbone interact. energy: -0.483 local terms energy: -128.844273 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -322.346356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.346356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.346356 (E_RNA) where: Base-Base interactions energy: -207.747 where: short stacking energy: -91.098 Base-Backbone interact. energy: -0.395 local terms energy: -114.204075 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -13.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -307.594339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.594339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.594339 (E_RNA) where: Base-Base interactions energy: -206.196 where: short stacking energy: -93.309 Base-Backbone interact. energy: -0.649 local terms energy: -100.749349 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -20.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -254.923759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.923759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.923759 (E_RNA) where: Base-Base interactions energy: -154.802 where: short stacking energy: -68.811 Base-Backbone interact. energy: 1.563 local terms energy: -101.684740 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -11.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -133.952489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.952489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.952489 (E_RNA) where: Base-Base interactions energy: -58.516 where: short stacking energy: -48.908 Base-Backbone interact. energy: -0.444 local terms energy: -74.992161 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -4.556 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: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -519.315970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.315970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.315970 (E_RNA) where: Base-Base interactions energy: -358.324 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.003 local terms energy: -160.989185 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -479.840548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.840548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.840548 (E_RNA) where: Base-Base interactions energy: -340.609 where: short stacking energy: -132.717 Base-Backbone interact. energy: -0.386 local terms energy: -138.845213 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -476.702299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.702299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.702299 (E_RNA) where: Base-Base interactions energy: -328.707 where: short stacking energy: -126.982 Base-Backbone interact. energy: 1.116 local terms energy: -149.110478 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -39.381 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: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -416.637319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.637319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.637319 (E_RNA) where: Base-Base interactions energy: -277.404 where: short stacking energy: -124.276 Base-Backbone interact. energy: 0.983 local terms energy: -140.216442 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -37.092 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: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -420.899587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.899587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.899587 (E_RNA) where: Base-Base interactions energy: -289.853 where: short stacking energy: -114.152 Base-Backbone interact. energy: -1.141 local terms energy: -129.905467 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -367.259552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.259552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.259552 (E_RNA) where: Base-Base interactions energy: -249.205 where: short stacking energy: -104.616 Base-Backbone interact. energy: -0.543 local terms energy: -117.511041 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -22.440 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: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -321.731913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.731913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.731913 (E_RNA) where: Base-Base interactions energy: -211.053 where: short stacking energy: -86.394 Base-Backbone interact. energy: -0.731 local terms energy: -110.275033 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -10.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -300.611397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.611397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.611397 (E_RNA) where: Base-Base interactions energy: -203.530 where: short stacking energy: -87.748 Base-Backbone interact. energy: 4.803 local terms energy: -101.883747 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -5.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -259.808840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.808840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.808840 (E_RNA) where: Base-Base interactions energy: -149.908 where: short stacking energy: -60.613 Base-Backbone interact. energy: -0.178 local terms energy: -109.722777 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -17.318 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: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -124.127844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.127844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.127844 (E_RNA) where: Base-Base interactions energy: -37.767 where: short stacking energy: -37.379 Base-Backbone interact. energy: -1.128 local terms energy: -85.717212 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -12.475 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: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -520.285867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.285867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.285867 (E_RNA) where: Base-Base interactions energy: -363.982 where: short stacking energy: -149.020 Base-Backbone interact. energy: 0.001 local terms energy: -156.304755 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -44.462 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: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -490.685233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.685233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.685233 (E_RNA) where: Base-Base interactions energy: -359.276 where: short stacking energy: -140.617 Base-Backbone interact. energy: 0.739 local terms energy: -132.148633 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -477.141408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.141408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.141408 (E_RNA) where: Base-Base interactions energy: -329.223 where: short stacking energy: -133.633 Base-Backbone interact. energy: -1.221 local terms energy: -146.697864 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -415.253558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.253558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.253558 (E_RNA) where: Base-Base interactions energy: -275.497 where: short stacking energy: -129.024 Base-Backbone interact. energy: -1.015 local terms energy: -138.741742 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -34.947 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: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -425.605014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.605014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.605014 (E_RNA) where: Base-Base interactions energy: -295.453 where: short stacking energy: -107.640 Base-Backbone interact. energy: 2.509 local terms energy: -132.661867 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -369.076359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.076359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.076359 (E_RNA) where: Base-Base interactions energy: -243.935 where: short stacking energy: -99.619 Base-Backbone interact. energy: -0.625 local terms energy: -124.516391 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -298.767851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.767851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.767851 (E_RNA) where: Base-Base interactions energy: -192.870 where: short stacking energy: -82.828 Base-Backbone interact. energy: -0.295 local terms energy: -105.603341 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -325.552834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.552834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.552834 (E_RNA) where: Base-Base interactions energy: -219.359 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.460 local terms energy: -105.733833 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -267.484240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.484240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.484240 (E_RNA) where: Base-Base interactions energy: -170.478 where: short stacking energy: -78.656 Base-Backbone interact. energy: -0.006 local terms energy: -97.000534 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: -10.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -116.316004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.316004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.316004 (E_RNA) where: Base-Base interactions energy: -32.924 where: short stacking energy: -32.059 Base-Backbone interact. energy: 0.832 local terms energy: -84.223786 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: 3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -526.430956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.430956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.430956 (E_RNA) where: Base-Base interactions energy: -369.514 where: short stacking energy: -148.280 Base-Backbone interact. energy: -0.104 local terms energy: -156.813324 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -486.335149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.335149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.335149 (E_RNA) where: Base-Base interactions energy: -346.235 where: short stacking energy: -138.274 Base-Backbone interact. energy: -0.277 local terms energy: -139.823695 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -479.855619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.855619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.855619 (E_RNA) where: Base-Base interactions energy: -335.318 where: short stacking energy: -135.299 Base-Backbone interact. energy: -1.521 local terms energy: -143.017450 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -386.409398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.409398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.409398 (E_RNA) where: Base-Base interactions energy: -246.895 where: short stacking energy: -118.348 Base-Backbone interact. energy: -0.293 local terms energy: -139.220859 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -431.086745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.086745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.086745 (E_RNA) where: Base-Base interactions energy: -297.598 where: short stacking energy: -112.758 Base-Backbone interact. energy: -0.924 local terms energy: -132.667570 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -364.387544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.387544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.387544 (E_RNA) where: Base-Base interactions energy: -236.554 where: short stacking energy: -97.298 Base-Backbone interact. energy: 0.868 local terms energy: -128.700808 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -311.637446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.637446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.637446 (E_RNA) where: Base-Base interactions energy: -222.009 where: short stacking energy: -88.752 Base-Backbone interact. energy: 0.434 local terms energy: -90.062487 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -14.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -313.520501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.520501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.520501 (E_RNA) where: Base-Base interactions energy: -192.297 where: short stacking energy: -91.440 Base-Backbone interact. energy: -0.346 local terms energy: -120.877704 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -288.492178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.492178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.492178 (E_RNA) where: Base-Base interactions energy: -169.128 where: short stacking energy: -86.215 Base-Backbone interact. energy: 1.377 local terms energy: -120.740506 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -21.750 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: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -150.627172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.627172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.627172 (E_RNA) where: Base-Base interactions energy: -66.451 where: short stacking energy: -40.751 Base-Backbone interact. energy: -1.358 local terms energy: -82.817764 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: 2.746 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: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -521.091174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.091174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.091174 (E_RNA) where: Base-Base interactions energy: -359.305 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.773 local terms energy: -161.012904 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -489.987491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.987491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.987491 (E_RNA) where: Base-Base interactions energy: -350.338 where: short stacking energy: -136.123 Base-Backbone interact. energy: 3.149 local terms energy: -142.798578 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -485.569249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.569249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.569249 (E_RNA) where: Base-Base interactions energy: -346.068 where: short stacking energy: -136.208 Base-Backbone interact. energy: 0.259 local terms energy: -139.760610 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -425.860344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.860344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.860344 (E_RNA) where: Base-Base interactions energy: -295.620 where: short stacking energy: -116.651 Base-Backbone interact. energy: -0.409 local terms energy: -129.830844 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -20.466 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: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -396.509851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.509851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.509851 (E_RNA) where: Base-Base interactions energy: -276.094 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.497 local terms energy: -119.918838 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -352.743214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.743214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.743214 (E_RNA) where: Base-Base interactions energy: -230.231 where: short stacking energy: -96.718 Base-Backbone interact. energy: -0.338 local terms energy: -122.173949 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -346.862951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.862951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.862951 (E_RNA) where: Base-Base interactions energy: -224.441 where: short stacking energy: -101.300 Base-Backbone interact. energy: -0.095 local terms energy: -122.326730 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -288.792070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.792070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.792070 (E_RNA) where: Base-Base interactions energy: -163.772 where: short stacking energy: -86.726 Base-Backbone interact. energy: 0.005 local terms energy: -125.025474 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -301.859167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.859167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.859167 (E_RNA) where: Base-Base interactions energy: -191.231 where: short stacking energy: -85.336 Base-Backbone interact. energy: -0.118 local terms energy: -110.509682 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -165.718304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.718304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.718304 (E_RNA) where: Base-Base interactions energy: -87.548 where: short stacking energy: -48.274 Base-Backbone interact. energy: 2.445 local terms energy: -80.616026 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: 7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -482.615446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.615446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.615446 (E_RNA) where: Base-Base interactions energy: -345.075 where: short stacking energy: -133.794 Base-Backbone interact. energy: -0.762 local terms energy: -136.778587 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -511.881328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.881328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.881328 (E_RNA) where: Base-Base interactions energy: -353.002 where: short stacking energy: -151.430 Base-Backbone interact. energy: -1.053 local terms energy: -157.826308 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -419.827197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.827197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.827197 (E_RNA) where: Base-Base interactions energy: -287.763 where: short stacking energy: -115.919 Base-Backbone interact. energy: -0.618 local terms energy: -131.446954 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -466.052638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.052638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.052638 (E_RNA) where: Base-Base interactions energy: -320.016 where: short stacking energy: -118.182 Base-Backbone interact. energy: 0.317 local terms energy: -146.354332 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -353.074421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.074421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.074421 (E_RNA) where: Base-Base interactions energy: -227.633 where: short stacking energy: -109.235 Base-Backbone interact. energy: 0.426 local terms energy: -126.396998 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -363.595052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.595052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.595052 (E_RNA) where: Base-Base interactions energy: -234.808 where: short stacking energy: -96.609 Base-Backbone interact. energy: -0.498 local terms energy: -128.289086 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -336.131551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.131551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.131551 (E_RNA) where: Base-Base interactions energy: -224.140 where: short stacking energy: -104.058 Base-Backbone interact. energy: -0.980 local terms energy: -111.815420 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -271.371351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.371351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.371351 (E_RNA) where: Base-Base interactions energy: -163.322 where: short stacking energy: -76.863 Base-Backbone interact. energy: -0.521 local terms energy: -107.529209 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -11.366 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: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -299.521065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.521065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.521065 (E_RNA) where: Base-Base interactions energy: -197.756 where: short stacking energy: -87.036 Base-Backbone interact. energy: -1.666 local terms energy: -100.099406 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -13.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -184.680094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.680094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.680094 (E_RNA) where: Base-Base interactions energy: -100.257 where: short stacking energy: -46.211 Base-Backbone interact. energy: -1.276 local terms energy: -83.147205 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -2.988 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: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -495.847994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.847994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.847994 (E_RNA) where: Base-Base interactions energy: -350.085 where: short stacking energy: -130.743 Base-Backbone interact. energy: -0.058 local terms energy: -145.704844 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -38.502 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: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -512.353266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.353266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.353266 (E_RNA) where: Base-Base interactions energy: -356.421 where: short stacking energy: -152.591 Base-Backbone interact. energy: -0.185 local terms energy: -156.806439 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -427.534042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.534042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.534042 (E_RNA) where: Base-Base interactions energy: -289.118 where: short stacking energy: -119.979 Base-Backbone interact. energy: -1.813 local terms energy: -136.602556 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -470.870745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.870745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.870745 (E_RNA) where: Base-Base interactions energy: -337.398 where: short stacking energy: -132.934 Base-Backbone interact. energy: -0.702 local terms energy: -132.770952 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -36.991 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -343.487681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.487681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.487681 (E_RNA) where: Base-Base interactions energy: -226.941 where: short stacking energy: -98.883 Base-Backbone interact. energy: -0.249 local terms energy: -116.298188 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -23.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -348.465411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.465411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.465411 (E_RNA) where: Base-Base interactions energy: -225.702 where: short stacking energy: -93.787 Base-Backbone interact. energy: -0.507 local terms energy: -122.256181 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -341.868258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.868258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.868258 (E_RNA) where: Base-Base interactions energy: -221.861 where: short stacking energy: -105.407 Base-Backbone interact. energy: 1.148 local terms energy: -121.155402 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -267.695200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.695200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.695200 (E_RNA) where: Base-Base interactions energy: -153.026 where: short stacking energy: -77.645 Base-Backbone interact. energy: -0.343 local terms energy: -114.326007 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -15.316 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: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -263.245554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.245554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.245554 (E_RNA) where: Base-Base interactions energy: -157.800 where: short stacking energy: -74.059 Base-Backbone interact. energy: 1.317 local terms energy: -106.762431 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -11.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -251.256799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.256799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.256799 (E_RNA) where: Base-Base interactions energy: -169.419 where: short stacking energy: -67.669 Base-Backbone interact. energy: -0.189 local terms energy: -81.648864 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -4.450 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: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -502.558885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.558885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.558885 (E_RNA) where: Base-Base interactions energy: -353.157 where: short stacking energy: -137.190 Base-Backbone interact. energy: 0.913 local terms energy: -150.315012 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -513.514770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.514770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.514770 (E_RNA) where: Base-Base interactions energy: -359.012 where: short stacking energy: -153.076 Base-Backbone interact. energy: 0.790 local terms energy: -155.292669 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -483.018733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.018733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.018733 (E_RNA) where: Base-Base interactions energy: -341.820 where: short stacking energy: -123.824 Base-Backbone interact. energy: -1.090 local terms energy: -140.108514 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -410.579075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.579075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.579075 (E_RNA) where: Base-Base interactions energy: -285.951 where: short stacking energy: -112.898 Base-Backbone interact. energy: 1.618 local terms energy: -126.245622 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -388.604968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.604968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.604968 (E_RNA) where: Base-Base interactions energy: -270.672 where: short stacking energy: -116.954 Base-Backbone interact. energy: 1.655 local terms energy: -119.587629 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -340.942562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.942562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.942562 (E_RNA) where: Base-Base interactions energy: -214.235 where: short stacking energy: -103.985 Base-Backbone interact. energy: -0.756 local terms energy: -125.950808 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -327.568379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.568379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.568379 (E_RNA) where: Base-Base interactions energy: -203.731 where: short stacking energy: -98.385 Base-Backbone interact. energy: -0.817 local terms energy: -123.021182 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -272.137529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.137529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.137529 (E_RNA) where: Base-Base interactions energy: -171.429 where: short stacking energy: -82.324 Base-Backbone interact. energy: -0.199 local terms energy: -100.509829 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -284.335326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.335326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.335326 (E_RNA) where: Base-Base interactions energy: -182.113 where: short stacking energy: -82.184 Base-Backbone interact. energy: 1.536 local terms energy: -103.758299 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -14.024 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: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -224.838851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.838851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.838851 (E_RNA) where: Base-Base interactions energy: -133.907 where: short stacking energy: -55.550 Base-Backbone interact. energy: 1.123 local terms energy: -92.055675 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -9.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -499.822704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.822704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.822704 (E_RNA) where: Base-Base interactions energy: -354.572 where: short stacking energy: -137.381 Base-Backbone interact. energy: -1.114 local terms energy: -144.136637 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -490.214163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.214163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.214163 (E_RNA) where: Base-Base interactions energy: -340.832 where: short stacking energy: -140.851 Base-Backbone interact. energy: -2.036 local terms energy: -147.346169 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -510.007987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.007987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.007987 (E_RNA) where: Base-Base interactions energy: -357.146 where: short stacking energy: -145.907 Base-Backbone interact. energy: -0.004 local terms energy: -152.921719 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -430.958793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.958793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.958793 (E_RNA) where: Base-Base interactions energy: -296.846 where: short stacking energy: -115.776 Base-Backbone interact. energy: -1.355 local terms energy: -132.757566 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -371.221821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.221821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.221821 (E_RNA) where: Base-Base interactions energy: -246.904 where: short stacking energy: -106.878 Base-Backbone interact. energy: 1.234 local terms energy: -125.551004 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -21.947 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: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -354.822358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.822358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.822358 (E_RNA) where: Base-Base interactions energy: -227.029 where: short stacking energy: -101.845 Base-Backbone interact. energy: 2.437 local terms energy: -130.231223 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -23.807 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: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -309.655153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.655153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.655153 (E_RNA) where: Base-Base interactions energy: -196.374 where: short stacking energy: -91.262 Base-Backbone interact. energy: -0.759 local terms energy: -112.522571 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -315.881212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.881212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.881212 (E_RNA) where: Base-Base interactions energy: -195.023 where: short stacking energy: -84.874 Base-Backbone interact. energy: -0.887 local terms energy: -119.971201 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -226.469304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.469304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.469304 (E_RNA) where: Base-Base interactions energy: -129.859 where: short stacking energy: -60.045 Base-Backbone interact. energy: -0.885 local terms energy: -95.724982 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -9.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -231.375312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.375312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.375312 (E_RNA) where: Base-Base interactions energy: -140.258 where: short stacking energy: -58.766 Base-Backbone interact. energy: 1.770 local terms energy: -92.886819 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -9.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -507.377732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.377732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.377732 (E_RNA) where: Base-Base interactions energy: -357.240 where: short stacking energy: -141.746 Base-Backbone interact. energy: -0.898 local terms energy: -149.239805 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -38.225 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: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -484.233304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.233304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.233304 (E_RNA) where: Base-Base interactions energy: -342.260 where: short stacking energy: -122.983 Base-Backbone interact. energy: -0.243 local terms energy: -141.730749 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -39.699 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: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -508.699126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.699126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.699126 (E_RNA) where: Base-Base interactions energy: -353.441 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.589 local terms energy: -154.669002 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -426.416727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.416727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.416727 (E_RNA) where: Base-Base interactions energy: -298.080 where: short stacking energy: -119.786 Base-Backbone interact. energy: 0.126 local terms energy: -128.463091 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -19.630 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: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -389.143030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.143030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.143030 (E_RNA) where: Base-Base interactions energy: -258.195 where: short stacking energy: -112.765 Base-Backbone interact. energy: -0.367 local terms energy: -130.581482 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -344.794876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.794876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.794876 (E_RNA) where: Base-Base interactions energy: -239.562 where: short stacking energy: -98.797 Base-Backbone interact. energy: -1.268 local terms energy: -103.964814 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -17.837 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: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -312.439333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.439333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.439333 (E_RNA) where: Base-Base interactions energy: -209.131 where: short stacking energy: -83.511 Base-Backbone interact. energy: -0.337 local terms energy: -103.055280 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -18.619 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: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -309.589409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.589409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.589409 (E_RNA) where: Base-Base interactions energy: -194.348 where: short stacking energy: -83.085 Base-Backbone interact. energy: -0.668 local terms energy: -114.573396 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -17.406 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -258.290064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.290064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.290064 (E_RNA) where: Base-Base interactions energy: -148.952 where: short stacking energy: -77.180 Base-Backbone interact. energy: 1.851 local terms energy: -111.189319 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -16.518 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: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -212.963501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.963501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.963501 (E_RNA) where: Base-Base interactions energy: -120.111 where: short stacking energy: -60.677 Base-Backbone interact. energy: -1.368 local terms energy: -91.485111 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -507.438668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.438668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.438668 (E_RNA) where: Base-Base interactions energy: -363.080 where: short stacking energy: -135.342 Base-Backbone interact. energy: -0.438 local terms energy: -143.921003 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -509.298803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.298803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.298803 (E_RNA) where: Base-Base interactions energy: -353.173 where: short stacking energy: -148.785 Base-Backbone interact. energy: -0.181 local terms energy: -155.944384 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -464.738787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.738787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.738787 (E_RNA) where: Base-Base interactions energy: -331.456 where: short stacking energy: -130.961 Base-Backbone interact. energy: 0.660 local terms energy: -133.942243 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -20.346 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: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -421.326621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.326621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.326621 (E_RNA) where: Base-Base interactions energy: -300.210 where: short stacking energy: -112.252 Base-Backbone interact. energy: 0.111 local terms energy: -121.227346 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -379.096976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.096976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.096976 (E_RNA) where: Base-Base interactions energy: -255.270 where: short stacking energy: -113.645 Base-Backbone interact. energy: -0.351 local terms energy: -123.475647 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -353.261044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.261044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.261044 (E_RNA) where: Base-Base interactions energy: -230.311 where: short stacking energy: -102.636 Base-Backbone interact. energy: -0.384 local terms energy: -122.565607 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -339.306824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.306824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.306824 (E_RNA) where: Base-Base interactions energy: -210.016 where: short stacking energy: -96.310 Base-Backbone interact. energy: -0.479 local terms energy: -128.811698 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -295.820943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.820943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.820943 (E_RNA) where: Base-Base interactions energy: -187.185 where: short stacking energy: -93.692 Base-Backbone interact. energy: -0.175 local terms energy: -108.460973 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -257.725548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.725548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.725548 (E_RNA) where: Base-Base interactions energy: -158.508 where: short stacking energy: -67.445 Base-Backbone interact. energy: -1.876 local terms energy: -97.559634 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -9.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -216.077860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.077860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.077860 (E_RNA) where: Base-Base interactions energy: -120.241 where: short stacking energy: -65.094 Base-Backbone interact. energy: -0.696 local terms energy: -95.140316 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -13.460 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: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -525.684923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.684923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.684923 (E_RNA) where: Base-Base interactions energy: -357.343 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.705 local terms energy: -167.691543 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -500.298752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.298752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.298752 (E_RNA) where: Base-Base interactions energy: -343.416 where: short stacking energy: -130.758 Base-Backbone interact. energy: 0.440 local terms energy: -157.322209 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -468.581344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.581344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.581344 (E_RNA) where: Base-Base interactions energy: -316.199 where: short stacking energy: -128.742 Base-Backbone interact. energy: 0.299 local terms energy: -152.681265 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -38.596 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: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -417.265550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.265550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.265550 (E_RNA) where: Base-Base interactions energy: -292.559 where: short stacking energy: -118.589 Base-Backbone interact. energy: -0.330 local terms energy: -124.376722 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -361.988688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.988688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.988688 (E_RNA) where: Base-Base interactions energy: -240.361 where: short stacking energy: -109.697 Base-Backbone interact. energy: 0.923 local terms energy: -122.551032 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -354.527438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.527438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.527438 (E_RNA) where: Base-Base interactions energy: -241.206 where: short stacking energy: -107.017 Base-Backbone interact. energy: -0.431 local terms energy: -112.890197 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -25.061 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: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -292.148629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.148629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.148629 (E_RNA) where: Base-Base interactions energy: -181.611 where: short stacking energy: -79.623 Base-Backbone interact. energy: -0.254 local terms energy: -110.284194 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -330.043822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.043822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.043822 (E_RNA) where: Base-Base interactions energy: -224.828 where: short stacking energy: -103.740 Base-Backbone interact. energy: -0.732 local terms energy: -104.483939 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -272.759208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.759208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.759208 (E_RNA) where: Base-Base interactions energy: -163.209 where: short stacking energy: -77.513 Base-Backbone interact. energy: 1.060 local terms energy: -110.610505 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -200.539140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.539140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.539140 (E_RNA) where: Base-Base interactions energy: -105.990 where: short stacking energy: -53.090 Base-Backbone interact. energy: -0.378 local terms energy: -94.171421 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -523.082007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.082007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.082007 (E_RNA) where: Base-Base interactions energy: -359.888 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.499 local terms energy: -162.695133 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -498.759077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.759077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.759077 (E_RNA) where: Base-Base interactions energy: -345.901 where: short stacking energy: -130.821 Base-Backbone interact. energy: -0.463 local terms energy: -152.394935 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -37.859 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: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -467.789800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.789800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.789800 (E_RNA) where: Base-Base interactions energy: -325.588 where: short stacking energy: -124.543 Base-Backbone interact. energy: -1.153 local terms energy: -141.048668 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -440.913878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.913878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.913878 (E_RNA) where: Base-Base interactions energy: -294.704 where: short stacking energy: -113.460 Base-Backbone interact. energy: -0.529 local terms energy: -145.680376 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -394.221511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.221511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.221511 (E_RNA) where: Base-Base interactions energy: -267.047 where: short stacking energy: -111.535 Base-Backbone interact. energy: -0.996 local terms energy: -126.241011 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -363.679921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.679921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.679921 (E_RNA) where: Base-Base interactions energy: -235.404 where: short stacking energy: -106.178 Base-Backbone interact. energy: 1.885 local terms energy: -130.161267 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -331.420225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.420225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.420225 (E_RNA) where: Base-Base interactions energy: -222.339 where: short stacking energy: -105.141 Base-Backbone interact. energy: 2.239 local terms energy: -111.320347 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -270.047643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.047643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.047643 (E_RNA) where: Base-Base interactions energy: -163.354 where: short stacking energy: -79.015 Base-Backbone interact. energy: 3.081 local terms energy: -109.774986 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -16.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -286.399297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.399297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.399297 (E_RNA) where: Base-Base interactions energy: -184.519 where: short stacking energy: -78.395 Base-Backbone interact. energy: -0.400 local terms energy: -102.399330 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -14.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -211.092713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.092713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.092713 (E_RNA) where: Base-Base interactions energy: -131.753 where: short stacking energy: -71.479 Base-Backbone interact. energy: 1.695 local terms energy: -81.035164 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -4.720 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: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -524.190304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.190304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.190304 (E_RNA) where: Base-Base interactions energy: -362.577 where: short stacking energy: -154.591 Base-Backbone interact. energy: -1.298 local terms energy: -161.591138 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -498.106604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.106604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.106604 (E_RNA) where: Base-Base interactions energy: -341.030 where: short stacking energy: -134.622 Base-Backbone interact. energy: -1.056 local terms energy: -156.020777 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -36.721 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: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -471.134814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.134814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.134814 (E_RNA) where: Base-Base interactions energy: -327.430 where: short stacking energy: -126.152 Base-Backbone interact. energy: -0.159 local terms energy: -143.546275 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -36.500 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: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -425.964949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.964949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.964949 (E_RNA) where: Base-Base interactions energy: -289.663 where: short stacking energy: -117.343 Base-Backbone interact. energy: -2.404 local terms energy: -133.897380 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -366.084604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.084604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.084604 (E_RNA) where: Base-Base interactions energy: -232.621 where: short stacking energy: -117.546 Base-Backbone interact. energy: -0.706 local terms energy: -132.757399 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -368.175438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.175438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.175438 (E_RNA) where: Base-Base interactions energy: -252.456 where: short stacking energy: -99.783 Base-Backbone interact. energy: -1.338 local terms energy: -115.034626 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -278.833471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.833471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.833471 (E_RNA) where: Base-Base interactions energy: -160.083 where: short stacking energy: -84.284 Base-Backbone interact. energy: -0.941 local terms energy: -117.809669 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -23.946 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: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -293.417968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.417968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.417968 (E_RNA) where: Base-Base interactions energy: -190.836 where: short stacking energy: -82.334 Base-Backbone interact. energy: -0.570 local terms energy: -102.012550 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -13.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -218.131336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.131336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.131336 (E_RNA) where: Base-Base interactions energy: -125.803 where: short stacking energy: -73.124 Base-Backbone interact. energy: 1.820 local terms energy: -94.705101 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -10.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -245.134683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.134683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.134683 (E_RNA) where: Base-Base interactions energy: -156.742 where: short stacking energy: -63.241 Base-Backbone interact. energy: -0.388 local terms energy: -88.004251 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -528.857564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.857564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.857564 (E_RNA) where: Base-Base interactions energy: -365.206 where: short stacking energy: -146.507 Base-Backbone interact. energy: 0.986 local terms energy: -164.637683 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -483.804421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.804421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.804421 (E_RNA) where: Base-Base interactions energy: -339.163 where: short stacking energy: -142.917 Base-Backbone interact. energy: -0.620 local terms energy: -147.081579 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -476.335304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.335304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.335304 (E_RNA) where: Base-Base interactions energy: -335.848 where: short stacking energy: -127.091 Base-Backbone interact. energy: -1.734 local terms energy: -138.753972 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -417.387687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.387687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.387687 (E_RNA) where: Base-Base interactions energy: -273.519 where: short stacking energy: -118.685 Base-Backbone interact. energy: 2.005 local terms energy: -145.873243 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -32.513 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: 345 Temperature: 1.100000 Total energy: -352.384161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.384161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.384161 (E_RNA) where: Base-Base interactions energy: -229.006 where: short stacking energy: -105.662 Base-Backbone interact. energy: -0.736 local terms energy: -122.642495 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -20.287 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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -350.655504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.655504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.655504 (E_RNA) where: Base-Base interactions energy: -237.990 where: short stacking energy: -106.327 Base-Backbone interact. energy: -0.976 local terms energy: -111.689359 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -250.166149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.166149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.166149 (E_RNA) where: Base-Base interactions energy: -153.000 where: short stacking energy: -78.849 Base-Backbone interact. energy: 1.115 local terms energy: -99.951590 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -284.234638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.234638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.234638 (E_RNA) where: Base-Base interactions energy: -170.742 where: short stacking energy: -61.650 Base-Backbone interact. energy: -0.764 local terms energy: -112.728604 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -14.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -202.112431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.112431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.112431 (E_RNA) where: Base-Base interactions energy: -113.033 where: short stacking energy: -51.988 Base-Backbone interact. energy: 0.433 local terms energy: -89.512550 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: 3.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -192.325714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.325714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.325714 (E_RNA) where: Base-Base interactions energy: -107.911 where: short stacking energy: -58.757 Base-Backbone interact. energy: -2.056 local terms energy: -82.358342 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -529.614833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.614833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.614833 (E_RNA) where: Base-Base interactions energy: -366.403 where: short stacking energy: -151.104 Base-Backbone interact. energy: -0.959 local terms energy: -162.253041 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -488.273908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.273908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.273908 (E_RNA) where: Base-Base interactions energy: -342.802 where: short stacking energy: -139.514 Base-Backbone interact. energy: -0.193 local terms energy: -145.930222 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -505.200808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.200808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.200808 (E_RNA) where: Base-Base interactions energy: -353.795 where: short stacking energy: -140.679 Base-Backbone interact. energy: -0.604 local terms energy: -150.801396 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -429.678602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.678602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.678602 (E_RNA) where: Base-Base interactions energy: -288.778 where: short stacking energy: -117.974 Base-Backbone interact. energy: 1.195 local terms energy: -142.095513 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -357.979745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.979745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.979745 (E_RNA) where: Base-Base interactions energy: -245.348 where: short stacking energy: -107.177 Base-Backbone interact. energy: 0.156 local terms energy: -112.788510 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -21.058 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: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -339.343668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.343668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.343668 (E_RNA) where: Base-Base interactions energy: -236.029 where: short stacking energy: -92.602 Base-Backbone interact. energy: -0.314 local terms energy: -103.000313 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -309.709256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.709256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.709256 (E_RNA) where: Base-Base interactions energy: -205.004 where: short stacking energy: -93.339 Base-Backbone interact. energy: -1.832 local terms energy: -102.872997 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -16.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -251.554140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.554140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.554140 (E_RNA) where: Base-Base interactions energy: -141.967 where: short stacking energy: -65.980 Base-Backbone interact. energy: -0.435 local terms energy: -109.374795 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -197.145648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.145648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.145648 (E_RNA) where: Base-Base interactions energy: -105.891 where: short stacking energy: -53.030 Base-Backbone interact. energy: -0.550 local terms energy: -90.705125 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -185.362379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.362379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.362379 (E_RNA) where: Base-Base interactions energy: -102.998 where: short stacking energy: -54.855 Base-Backbone interact. energy: -1.668 local terms energy: -82.414122 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -509.402378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.402378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.402378 (E_RNA) where: Base-Base interactions energy: -355.559 where: short stacking energy: -146.213 Base-Backbone interact. energy: -0.064 local terms energy: -153.779033 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -495.539243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.539243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.539243 (E_RNA) where: Base-Base interactions energy: -346.622 where: short stacking energy: -136.722 Base-Backbone interact. energy: -0.534 local terms energy: -148.382774 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -474.730968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.730968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.730968 (E_RNA) where: Base-Base interactions energy: -318.617 where: short stacking energy: -121.682 Base-Backbone interact. energy: 0.281 local terms energy: -158.566093 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -423.965505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.965505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.965505 (E_RNA) where: Base-Base interactions energy: -279.759 where: short stacking energy: -119.957 Base-Backbone interact. energy: -0.616 local terms energy: -143.590749 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -373.473917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.473917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.473917 (E_RNA) where: Base-Base interactions energy: -246.428 where: short stacking energy: -106.338 Base-Backbone interact. energy: -0.270 local terms energy: -126.775876 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -27.092 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: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -361.784079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.784079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.784079 (E_RNA) where: Base-Base interactions energy: -242.772 where: short stacking energy: -106.807 Base-Backbone interact. energy: -0.555 local terms energy: -118.457014 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -305.274066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.274066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.274066 (E_RNA) where: Base-Base interactions energy: -187.721 where: short stacking energy: -74.314 Base-Backbone interact. energy: -0.665 local terms energy: -116.887529 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -249.801132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.801132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.801132 (E_RNA) where: Base-Base interactions energy: -141.342 where: short stacking energy: -66.867 Base-Backbone interact. energy: 1.423 local terms energy: -109.977891 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -19.920 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: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -218.930366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.930366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.930366 (E_RNA) where: Base-Base interactions energy: -120.499 where: short stacking energy: -63.496 Base-Backbone interact. energy: 0.849 local terms energy: -99.280877 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -12.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -200.172785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.172785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.172785 (E_RNA) where: Base-Base interactions energy: -102.563 where: short stacking energy: -50.348 Base-Backbone interact. energy: 1.430 local terms energy: -99.040361 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -7.692 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: 348 Temperature: 0.900000 Total energy: -514.581842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.581842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.581842 (E_RNA) where: Base-Base interactions energy: -359.757 where: short stacking energy: -148.106 Base-Backbone interact. energy: 1.274 local terms energy: -156.098190 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -507.145535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.145535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.145535 (E_RNA) where: Base-Base interactions energy: -358.301 where: short stacking energy: -147.311 Base-Backbone interact. energy: -0.913 local terms energy: -147.931613 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -468.508831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.508831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.508831 (E_RNA) where: Base-Base interactions energy: -326.847 where: short stacking energy: -126.986 Base-Backbone interact. energy: -0.257 local terms energy: -141.404671 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -35.120 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: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -418.035571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.035571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.035571 (E_RNA) where: Base-Base interactions energy: -282.980 where: short stacking energy: -110.909 Base-Backbone interact. energy: -0.160 local terms energy: -134.895757 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -398.051660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.051660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.051660 (E_RNA) where: Base-Base interactions energy: -271.960 where: short stacking energy: -109.247 Base-Backbone interact. energy: -1.373 local terms energy: -124.718605 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -358.936884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.936884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.936884 (E_RNA) where: Base-Base interactions energy: -245.210 where: short stacking energy: -101.869 Base-Backbone interact. energy: -0.556 local terms energy: -113.171462 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -279.305945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.305945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.305945 (E_RNA) where: Base-Base interactions energy: -188.915 where: short stacking energy: -84.233 Base-Backbone interact. energy: 0.617 local terms energy: -91.008147 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -18.543 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: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -285.877938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.877938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.877938 (E_RNA) where: Base-Base interactions energy: -188.405 where: short stacking energy: -103.750 Base-Backbone interact. energy: -1.011 local terms energy: -96.461776 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -16.021 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: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -217.138385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.138385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.138385 (E_RNA) where: Base-Base interactions energy: -116.512 where: short stacking energy: -61.701 Base-Backbone interact. energy: 0.925 local terms energy: -101.551633 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -211.635176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.635176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.635176 (E_RNA) where: Base-Base interactions energy: -114.381 where: short stacking energy: -52.502 Base-Backbone interact. energy: 0.450 local terms energy: -97.703566 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -9.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -510.244873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.244873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.244873 (E_RNA) where: Base-Base interactions energy: -361.866 where: short stacking energy: -136.113 Base-Backbone interact. energy: -0.504 local terms energy: -147.875110 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -506.293365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.293365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.293365 (E_RNA) where: Base-Base interactions energy: -359.785 where: short stacking energy: -151.281 Base-Backbone interact. energy: 0.179 local terms energy: -146.774494 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -472.334863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.334863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.334863 (E_RNA) where: Base-Base interactions energy: -333.714 where: short stacking energy: -137.591 Base-Backbone interact. energy: -1.085 local terms energy: -137.536078 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -391.043187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.043187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.043187 (E_RNA) where: Base-Base interactions energy: -272.838 where: short stacking energy: -111.020 Base-Backbone interact. energy: -0.129 local terms energy: -118.076349 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -15.259 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: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -420.069329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.069329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.069329 (E_RNA) where: Base-Base interactions energy: -295.841 where: short stacking energy: -121.346 Base-Backbone interact. energy: 0.564 local terms energy: -124.793095 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -27.201 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: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -369.395496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.395496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.395496 (E_RNA) where: Base-Base interactions energy: -262.732 where: short stacking energy: -110.052 Base-Backbone interact. energy: -1.003 local terms energy: -105.660434 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -299.689590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.689590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.689590 (E_RNA) where: Base-Base interactions energy: -192.316 where: short stacking energy: -90.108 Base-Backbone interact. energy: -0.476 local terms energy: -106.897419 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -282.916478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.916478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.916478 (E_RNA) where: Base-Base interactions energy: -177.699 where: short stacking energy: -70.988 Base-Backbone interact. energy: -0.352 local terms energy: -104.865804 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -11.500 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: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -217.774116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.774116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.774116 (E_RNA) where: Base-Base interactions energy: -117.175 where: short stacking energy: -53.803 Base-Backbone interact. energy: -0.643 local terms energy: -99.956514 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -11.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -226.964642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.964642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.964642 (E_RNA) where: Base-Base interactions energy: -134.682 where: short stacking energy: -60.215 Base-Backbone interact. energy: -1.122 local terms energy: -91.160622 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -4.894 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: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -520.336727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.336727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.336727 (E_RNA) where: Base-Base interactions energy: -355.121 where: short stacking energy: -146.736 Base-Backbone interact. energy: -0.287 local terms energy: -167.197121 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -486.127642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.127642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.127642 (E_RNA) where: Base-Base interactions energy: -340.179 where: short stacking energy: -142.210 Base-Backbone interact. energy: -1.113 local terms energy: -144.835753 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -35.411 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: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -471.747511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.747511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.747511 (E_RNA) where: Base-Base interactions energy: -322.425 where: short stacking energy: -129.069 Base-Backbone interact. energy: -2.971 local terms energy: -146.351942 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -38.562 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: 350 Temperature: 1.050000 Total energy: -386.163358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.163358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.163358 (E_RNA) where: Base-Base interactions energy: -254.315 where: short stacking energy: -120.735 Base-Backbone interact. energy: 1.213 local terms energy: -133.060995 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -407.317932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.317932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.317932 (E_RNA) where: Base-Base interactions energy: -289.895 where: short stacking energy: -114.064 Base-Backbone interact. energy: -1.055 local terms energy: -116.367831 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -22.904 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: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -356.334259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.334259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.334259 (E_RNA) where: Base-Base interactions energy: -247.742 where: short stacking energy: -106.992 Base-Backbone interact. energy: -0.282 local terms energy: -108.310907 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -291.638247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.638247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.638247 (E_RNA) where: Base-Base interactions energy: -184.311 where: short stacking energy: -91.354 Base-Backbone interact. energy: 2.631 local terms energy: -113.794143 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.835 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -267.070643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.070643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.070643 (E_RNA) where: Base-Base interactions energy: -166.000 where: short stacking energy: -69.855 Base-Backbone interact. energy: 0.993 local terms energy: -102.064460 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -12.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -212.164794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.164794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.164794 (E_RNA) where: Base-Base interactions energy: -116.648 where: short stacking energy: -62.417 Base-Backbone interact. energy: -1.584 local terms energy: -94.358033 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -178.806092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.806092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.806092 (E_RNA) where: Base-Base interactions energy: -101.663 where: short stacking energy: -60.948 Base-Backbone interact. energy: 1.076 local terms energy: -78.219603 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: 0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -522.703464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.703464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.703464 (E_RNA) where: Base-Base interactions energy: -364.252 where: short stacking energy: -149.337 Base-Backbone interact. energy: -0.970 local terms energy: -157.481667 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -490.571256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.571256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.571256 (E_RNA) where: Base-Base interactions energy: -337.455 where: short stacking energy: -134.922 Base-Backbone interact. energy: 2.140 local terms energy: -155.255962 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -473.206143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.206143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.206143 (E_RNA) where: Base-Base interactions energy: -327.275 where: short stacking energy: -123.543 Base-Backbone interact. energy: -0.608 local terms energy: -145.402825 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -422.363978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.363978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.363978 (E_RNA) where: Base-Base interactions energy: -287.461 where: short stacking energy: -114.495 Base-Backbone interact. energy: 1.269 local terms energy: -136.172607 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -22.992 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: 351 Temperature: 1.100000 Total energy: -375.155693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.155693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.155693 (E_RNA) where: Base-Base interactions energy: -264.047 where: short stacking energy: -114.865 Base-Backbone interact. energy: 2.743 local terms energy: -113.851460 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -347.066207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.066207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.066207 (E_RNA) where: Base-Base interactions energy: -242.818 where: short stacking energy: -104.304 Base-Backbone interact. energy: -0.206 local terms energy: -104.042551 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -281.394416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.394416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.394416 (E_RNA) where: Base-Base interactions energy: -176.852 where: short stacking energy: -80.722 Base-Backbone interact. energy: 3.215 local terms energy: -107.757566 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -282.505242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.505242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.505242 (E_RNA) where: Base-Base interactions energy: -181.275 where: short stacking energy: -79.616 Base-Backbone interact. energy: -0.240 local terms energy: -100.989664 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -225.681459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.681459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.681459 (E_RNA) where: Base-Base interactions energy: -129.479 where: short stacking energy: -67.510 Base-Backbone interact. energy: 1.107 local terms energy: -97.625194 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -184.737011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.737011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.737011 (E_RNA) where: Base-Base interactions energy: -95.267 where: short stacking energy: -48.689 Base-Backbone interact. energy: -0.440 local terms energy: -89.030398 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -4.105 tors. eta vs tors. theta energy: -4.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -521.775757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.775757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.775757 (E_RNA) where: Base-Base interactions energy: -355.178 where: short stacking energy: -154.399 Base-Backbone interact. energy: -1.181 local terms energy: -168.153423 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.736 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -498.090660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.090660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.090660 (E_RNA) where: Base-Base interactions energy: -344.374 where: short stacking energy: -137.789 Base-Backbone interact. energy: -1.451 local terms energy: -152.264880 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -39.308 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: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -466.389462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.389462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.389462 (E_RNA) where: Base-Base interactions energy: -327.620 where: short stacking energy: -127.446 Base-Backbone interact. energy: -0.966 local terms energy: -140.103298 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -421.150163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.150163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.150163 (E_RNA) where: Base-Base interactions energy: -291.177 where: short stacking energy: -125.552 Base-Backbone interact. energy: -1.250 local terms energy: -128.723085 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -26.626 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: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -394.623079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.623079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.623079 (E_RNA) where: Base-Base interactions energy: -257.016 where: short stacking energy: -108.250 Base-Backbone interact. energy: -0.730 local terms energy: -137.660471 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -21.747 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: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -347.825940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.825940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.825940 (E_RNA) where: Base-Base interactions energy: -223.086 where: short stacking energy: -100.424 Base-Backbone interact. energy: -0.414 local terms energy: -124.325721 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -311.205586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.205586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.205586 (E_RNA) where: Base-Base interactions energy: -199.410 where: short stacking energy: -76.292 Base-Backbone interact. energy: 1.979 local terms energy: -115.072584 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -286.238622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.238622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.238622 (E_RNA) where: Base-Base interactions energy: -171.603 where: short stacking energy: -80.783 Base-Backbone interact. energy: -0.659 local terms energy: -113.976270 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -222.571969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.571969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.571969 (E_RNA) where: Base-Base interactions energy: -120.720 where: short stacking energy: -74.870 Base-Backbone interact. energy: -0.188 local terms energy: -101.664379 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -14.081 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: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -185.460450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.460450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.460450 (E_RNA) where: Base-Base interactions energy: -90.503 where: short stacking energy: -48.604 Base-Backbone interact. energy: -0.637 local terms energy: -94.320424 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: 4.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -525.718839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.718839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.718839 (E_RNA) where: Base-Base interactions energy: -359.491 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.012 local terms energy: -166.215356 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -477.267469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.267469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.267469 (E_RNA) where: Base-Base interactions energy: -340.433 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.969 local terms energy: -136.476666 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -470.875222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.875222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.875222 (E_RNA) where: Base-Base interactions energy: -326.221 where: short stacking energy: -133.930 Base-Backbone interact. energy: 0.298 local terms energy: -144.952449 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -379.737992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.737992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.737992 (E_RNA) where: Base-Base interactions energy: -242.346 where: short stacking energy: -100.974 Base-Backbone interact. energy: -1.044 local terms energy: -136.347606 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -26.329 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: 353 Temperature: 1.100000 Total energy: -420.336011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.336011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.336011 (E_RNA) where: Base-Base interactions energy: -292.020 where: short stacking energy: -116.533 Base-Backbone interact. energy: -0.217 local terms energy: -128.099138 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -347.777931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.777931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.777931 (E_RNA) where: Base-Base interactions energy: -220.192 where: short stacking energy: -110.568 Base-Backbone interact. energy: -0.214 local terms energy: -127.371750 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -343.206182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.206182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.206182 (E_RNA) where: Base-Base interactions energy: -225.680 where: short stacking energy: -90.516 Base-Backbone interact. energy: -0.621 local terms energy: -116.905371 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -262.655796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.655796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.655796 (E_RNA) where: Base-Base interactions energy: -155.057 where: short stacking energy: -70.238 Base-Backbone interact. energy: -0.112 local terms energy: -107.487072 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -216.138495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.138495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.138495 (E_RNA) where: Base-Base interactions energy: -127.315 where: short stacking energy: -80.293 Base-Backbone interact. energy: -0.390 local terms energy: -89.244899 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -10.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -200.996134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.996134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.996134 (E_RNA) where: Base-Base interactions energy: -104.463 where: short stacking energy: -60.794 Base-Backbone interact. energy: -0.471 local terms energy: -96.062303 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -9.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -525.517540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.517540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.517540 (E_RNA) where: Base-Base interactions energy: -367.408 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.086 local terms energy: -158.023040 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -48.650 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: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -472.967282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.967282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.967282 (E_RNA) where: Base-Base interactions energy: -331.380 where: short stacking energy: -122.417 Base-Backbone interact. energy: 1.777 local terms energy: -143.364377 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -475.170192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.170192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.170192 (E_RNA) where: Base-Base interactions energy: -344.105 where: short stacking energy: -132.318 Base-Backbone interact. energy: -0.736 local terms energy: -130.329292 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -394.624560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.624560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.624560 (E_RNA) where: Base-Base interactions energy: -263.872 where: short stacking energy: -120.745 Base-Backbone interact. energy: -0.295 local terms energy: -130.458213 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -399.076876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.076876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.076876 (E_RNA) where: Base-Base interactions energy: -269.037 where: short stacking energy: -110.115 Base-Backbone interact. energy: -1.411 local terms energy: -128.628124 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -311.098883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.098883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.098883 (E_RNA) where: Base-Base interactions energy: -209.656 where: short stacking energy: -104.155 Base-Backbone interact. energy: 1.492 local terms energy: -102.934627 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -15.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -350.231622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.231622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.231622 (E_RNA) where: Base-Base interactions energy: -235.508 where: short stacking energy: -100.331 Base-Backbone interact. energy: 1.146 local terms energy: -116.353125 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -277.422246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.422246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.422246 (E_RNA) where: Base-Base interactions energy: -166.904 where: short stacking energy: -78.071 Base-Backbone interact. energy: -0.031 local terms energy: -110.486735 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -18.308 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -214.058265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.058265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.058265 (E_RNA) where: Base-Base interactions energy: -111.516 where: short stacking energy: -65.515 Base-Backbone interact. energy: -0.518 local terms energy: -103.404838 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -15.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -201.177810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.177810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.177810 (E_RNA) where: Base-Base interactions energy: -107.212 where: short stacking energy: -57.078 Base-Backbone interact. energy: -0.223 local terms energy: -94.385455 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -2.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -532.560697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.560697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.560697 (E_RNA) where: Base-Base interactions energy: -361.824 where: short stacking energy: -151.571 Base-Backbone interact. energy: -0.673 local terms energy: -170.153891 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -483.876057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.876057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.876057 (E_RNA) where: Base-Base interactions energy: -334.127 where: short stacking energy: -132.117 Base-Backbone interact. energy: 1.925 local terms energy: -151.673538 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -33.398 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: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -447.537843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.537843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.537843 (E_RNA) where: Base-Base interactions energy: -301.705 where: short stacking energy: -107.131 Base-Backbone interact. energy: -0.381 local terms energy: -145.451641 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -31.616 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: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -413.905138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.905138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.905138 (E_RNA) where: Base-Base interactions energy: -284.157 where: short stacking energy: -118.413 Base-Backbone interact. energy: -0.843 local terms energy: -129.243925 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -385.256209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.256209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.256209 (E_RNA) where: Base-Base interactions energy: -250.053 where: short stacking energy: -112.633 Base-Backbone interact. energy: -1.682 local terms energy: -133.521849 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -375.129103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.129103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.129103 (E_RNA) where: Base-Base interactions energy: -250.398 where: short stacking energy: -110.951 Base-Backbone interact. energy: 0.253 local terms energy: -124.984082 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -22.560 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: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -322.640498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.640498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.640498 (E_RNA) where: Base-Base interactions energy: -204.337 where: short stacking energy: -92.268 Base-Backbone interact. energy: -1.865 local terms energy: -116.438689 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -16.688 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: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -272.170104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.170104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.170104 (E_RNA) where: Base-Base interactions energy: -167.507 where: short stacking energy: -81.721 Base-Backbone interact. energy: -1.091 local terms energy: -103.571301 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -17.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -238.399455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.399455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.399455 (E_RNA) where: Base-Base interactions energy: -153.133 where: short stacking energy: -77.535 Base-Backbone interact. energy: -0.062 local terms energy: -85.204110 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -208.786941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.786941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.786941 (E_RNA) where: Base-Base interactions energy: -123.430 where: short stacking energy: -50.817 Base-Backbone interact. energy: 0.816 local terms energy: -86.173413 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -527.661759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.661759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.661759 (E_RNA) where: Base-Base interactions energy: -369.558 where: short stacking energy: -154.775 Base-Backbone interact. energy: -1.315 local terms energy: -157.398104 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -482.555571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.555571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.555571 (E_RNA) where: Base-Base interactions energy: -343.012 where: short stacking energy: -127.655 Base-Backbone interact. energy: 0.656 local terms energy: -140.200380 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -463.687596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.687596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.687596 (E_RNA) where: Base-Base interactions energy: -324.376 where: short stacking energy: -121.949 Base-Backbone interact. energy: -1.169 local terms energy: -138.143117 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -422.772386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.772386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.772386 (E_RNA) where: Base-Base interactions energy: -290.131 where: short stacking energy: -121.476 Base-Backbone interact. energy: -0.607 local terms energy: -132.033741 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -27.568 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: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -381.956923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.956923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.956923 (E_RNA) where: Base-Base interactions energy: -262.352 where: short stacking energy: -118.689 Base-Backbone interact. energy: -0.792 local terms energy: -118.813432 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -26.833 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: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -378.985772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.985772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.985772 (E_RNA) where: Base-Base interactions energy: -255.436 where: short stacking energy: -121.133 Base-Backbone interact. energy: 0.008 local terms energy: -123.558398 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -17.259 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: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -314.986145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.986145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.986145 (E_RNA) where: Base-Base interactions energy: -205.624 where: short stacking energy: -85.002 Base-Backbone interact. energy: -1.029 local terms energy: -108.333214 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -291.717525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.717525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.717525 (E_RNA) where: Base-Base interactions energy: -174.585 where: short stacking energy: -87.414 Base-Backbone interact. energy: 0.183 local terms energy: -117.314671 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -15.917 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: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -215.136461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.136461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.136461 (E_RNA) where: Base-Base interactions energy: -116.444 where: short stacking energy: -53.449 Base-Backbone interact. energy: -0.189 local terms energy: -98.502963 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -5.277 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: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -217.892473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.892473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.892473 (E_RNA) where: Base-Base interactions energy: -123.632 where: short stacking energy: -62.896 Base-Backbone interact. energy: -0.706 local terms energy: -93.554094 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -526.685592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.685592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.685592 (E_RNA) where: Base-Base interactions energy: -364.741 where: short stacking energy: -157.540 Base-Backbone interact. energy: 1.866 local terms energy: -163.810444 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -473.724562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.724562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.724562 (E_RNA) where: Base-Base interactions energy: -329.144 where: short stacking energy: -123.195 Base-Backbone interact. energy: -1.065 local terms energy: -143.515431 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -457.308766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.308766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.308766 (E_RNA) where: Base-Base interactions energy: -327.478 where: short stacking energy: -126.848 Base-Backbone interact. energy: -1.435 local terms energy: -128.395528 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -28.859 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: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -434.283204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.283204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.283204 (E_RNA) where: Base-Base interactions energy: -298.149 where: short stacking energy: -126.212 Base-Backbone interact. energy: -1.997 local terms energy: -134.137434 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -32.277 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: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -374.536249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.536249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.536249 (E_RNA) where: Base-Base interactions energy: -243.088 where: short stacking energy: -103.058 Base-Backbone interact. energy: -2.843 local terms energy: -128.604932 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -362.628866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.628866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.628866 (E_RNA) where: Base-Base interactions energy: -233.921 where: short stacking energy: -105.382 Base-Backbone interact. energy: -0.303 local terms energy: -128.404505 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -27.020 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: 357 Temperature: 1.200000 Total energy: -308.643491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.643491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.643491 (E_RNA) where: Base-Base interactions energy: -183.681 where: short stacking energy: -78.875 Base-Backbone interact. energy: -0.029 local terms energy: -124.933969 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -22.770 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: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -276.532050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.532050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.532050 (E_RNA) where: Base-Base interactions energy: -171.828 where: short stacking energy: -86.830 Base-Backbone interact. energy: -0.690 local terms energy: -104.014387 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -13.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -237.065787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.065787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.065787 (E_RNA) where: Base-Base interactions energy: -137.574 where: short stacking energy: -83.627 Base-Backbone interact. energy: -0.305 local terms energy: -99.186971 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -22.428 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: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -207.748471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.748471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.748471 (E_RNA) where: Base-Base interactions energy: -132.245 where: short stacking energy: -58.558 Base-Backbone interact. energy: 0.076 local terms energy: -76.215272 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -10.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -536.344590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.344590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.344590 (E_RNA) where: Base-Base interactions energy: -366.256 where: short stacking energy: -153.138 Base-Backbone interact. energy: -0.602 local terms energy: -169.486428 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -470.027164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.027164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.027164 (E_RNA) where: Base-Base interactions energy: -328.726 where: short stacking energy: -121.560 Base-Backbone interact. energy: -1.298 local terms energy: -140.003075 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -465.215560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.215560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.215560 (E_RNA) where: Base-Base interactions energy: -327.544 where: short stacking energy: -122.118 Base-Backbone interact. energy: -3.925 local terms energy: -133.746308 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -34.457 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: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -442.254124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.254124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.254124 (E_RNA) where: Base-Base interactions energy: -321.839 where: short stacking energy: -118.865 Base-Backbone interact. energy: 1.107 local terms energy: -121.522014 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -394.963733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.963733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.963733 (E_RNA) where: Base-Base interactions energy: -267.936 where: short stacking energy: -127.080 Base-Backbone interact. energy: -0.827 local terms energy: -126.200956 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -32.499 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: 358 Temperature: 1.150000 Total energy: -344.121965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.121965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.121965 (E_RNA) where: Base-Base interactions energy: -228.738 where: short stacking energy: -100.493 Base-Backbone interact. energy: -1.057 local terms energy: -114.327476 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -273.328615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.328615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.328615 (E_RNA) where: Base-Base interactions energy: -157.867 where: short stacking energy: -84.207 Base-Backbone interact. energy: 0.206 local terms energy: -115.667634 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -15.600 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: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -284.532323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.532323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.532323 (E_RNA) where: Base-Base interactions energy: -180.607 where: short stacking energy: -86.583 Base-Backbone interact. energy: -1.740 local terms energy: -102.185292 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -215.054895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.054895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.054895 (E_RNA) where: Base-Base interactions energy: -117.183 where: short stacking energy: -66.187 Base-Backbone interact. energy: 0.126 local terms energy: -97.998223 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -18.474 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: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -210.208736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.208736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.208736 (E_RNA) where: Base-Base interactions energy: -116.984 where: short stacking energy: -56.315 Base-Backbone interact. energy: 1.515 local terms energy: -94.809990 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -534.009537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.009537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.009537 (E_RNA) where: Base-Base interactions energy: -369.502 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.343 local terms energy: -164.182024 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -477.891271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.891271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.891271 (E_RNA) where: Base-Base interactions energy: -337.134 where: short stacking energy: -140.493 Base-Backbone interact. energy: 2.652 local terms energy: -143.409601 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -470.743180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.743180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.743180 (E_RNA) where: Base-Base interactions energy: -337.919 where: short stacking energy: -121.420 Base-Backbone interact. energy: -2.565 local terms energy: -130.259168 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -396.185799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.185799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.185799 (E_RNA) where: Base-Base interactions energy: -262.461 where: short stacking energy: -124.279 Base-Backbone interact. energy: -0.215 local terms energy: -133.510029 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -31.673 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: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -420.367390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.367390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.367390 (E_RNA) where: Base-Base interactions energy: -293.070 where: short stacking energy: -116.485 Base-Backbone interact. energy: -0.193 local terms energy: -127.666798 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -326.034073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.034073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.034073 (E_RNA) where: Base-Base interactions energy: -206.239 where: short stacking energy: -98.845 Base-Backbone interact. energy: -0.266 local terms energy: -119.529046 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -358.033908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.033908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.033908 (E_RNA) where: Base-Base interactions energy: -247.635 where: short stacking energy: -102.513 Base-Backbone interact. energy: 1.917 local terms energy: -112.316144 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -23.329 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: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -281.237715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.237715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.237715 (E_RNA) where: Base-Base interactions energy: -175.989 where: short stacking energy: -75.145 Base-Backbone interact. energy: -0.073 local terms energy: -105.175046 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -211.730037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.730037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.730037 (E_RNA) where: Base-Base interactions energy: -113.897 where: short stacking energy: -56.293 Base-Backbone interact. energy: -0.712 local terms energy: -98.303032 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -177.478365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.478365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.478365 (E_RNA) where: Base-Base interactions energy: -86.963 where: short stacking energy: -45.186 Base-Backbone interact. energy: -0.871 local terms energy: -89.644678 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -528.845860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.845860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.845860 (E_RNA) where: Base-Base interactions energy: -358.287 where: short stacking energy: -146.980 Base-Backbone interact. energy: 0.513 local terms energy: -171.071399 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -476.169880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.169880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.169880 (E_RNA) where: Base-Base interactions energy: -335.689 where: short stacking energy: -137.195 Base-Backbone interact. energy: -0.223 local terms energy: -140.257727 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -449.158732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.158732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.158732 (E_RNA) where: Base-Base interactions energy: -308.709 where: short stacking energy: -127.886 Base-Backbone interact. energy: -0.937 local terms energy: -139.512550 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -408.328672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.328672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.328672 (E_RNA) where: Base-Base interactions energy: -269.308 where: short stacking energy: -125.893 Base-Backbone interact. energy: -1.053 local terms energy: -137.968413 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -411.224258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.224258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.224258 (E_RNA) where: Base-Base interactions energy: -288.306 where: short stacking energy: -109.232 Base-Backbone interact. energy: -1.547 local terms energy: -121.371476 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -296.393662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.393662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.393662 (E_RNA) where: Base-Base interactions energy: -180.999 where: short stacking energy: -91.654 Base-Backbone interact. energy: -0.594 local terms energy: -114.800513 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -20.849 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: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -347.596935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.596935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.596935 (E_RNA) where: Base-Base interactions energy: -233.617 where: short stacking energy: -97.385 Base-Backbone interact. energy: -0.361 local terms energy: -113.618579 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -17.571 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: 360 Temperature: 1.250000 Total energy: -272.485484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.485484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.485484 (E_RNA) where: Base-Base interactions energy: -176.618 where: short stacking energy: -83.215 Base-Backbone interact. energy: 2.842 local terms energy: -98.709122 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -17.645 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -222.529941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.529941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.529941 (E_RNA) where: Base-Base interactions energy: -128.214 where: short stacking energy: -66.905 Base-Backbone interact. energy: -1.502 local terms energy: -92.842051 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -11.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -130.638518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.638518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.638518 (E_RNA) where: Base-Base interactions energy: -37.751 where: short stacking energy: -33.219 Base-Backbone interact. energy: -0.635 local terms energy: -92.252781 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: 4.329 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: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -533.440837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.440837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.440837 (E_RNA) where: Base-Base interactions energy: -363.595 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.127 local terms energy: -169.718073 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -475.413072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.413072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.413072 (E_RNA) where: Base-Base interactions energy: -328.822 where: short stacking energy: -132.290 Base-Backbone interact. energy: -0.199 local terms energy: -146.391559 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -480.146869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.146869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.146869 (E_RNA) where: Base-Base interactions energy: -340.600 where: short stacking energy: -131.271 Base-Backbone interact. energy: -0.338 local terms energy: -139.208621 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -416.927261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.927261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.927261 (E_RNA) where: Base-Base interactions energy: -286.626 where: short stacking energy: -114.546 Base-Backbone interact. energy: -1.963 local terms energy: -128.337416 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -379.971819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.971819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.971819 (E_RNA) where: Base-Base interactions energy: -248.668 where: short stacking energy: -127.536 Base-Backbone interact. energy: -0.521 local terms energy: -130.782815 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -333.975582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.975582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.975582 (E_RNA) where: Base-Base interactions energy: -206.758 where: short stacking energy: -77.373 Base-Backbone interact. energy: -0.400 local terms energy: -126.827986 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -14.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -290.433270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.433270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.433270 (E_RNA) where: Base-Base interactions energy: -182.618 where: short stacking energy: -90.485 Base-Backbone interact. energy: -0.385 local terms energy: -108.251276 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -271.710959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.710959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.710959 (E_RNA) where: Base-Base interactions energy: -169.631 where: short stacking energy: -80.344 Base-Backbone interact. energy: -1.020 local terms energy: -101.060227 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -224.858895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.858895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.858895 (E_RNA) where: Base-Base interactions energy: -127.761 where: short stacking energy: -63.887 Base-Backbone interact. energy: 0.019 local terms energy: -98.111829 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -124.263016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.263016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.263016 (E_RNA) where: Base-Base interactions energy: -45.341 where: short stacking energy: -45.427 Base-Backbone interact. energy: 0.886 local terms energy: -81.605705 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -15.280 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: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -485.158509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.158509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.158509 (E_RNA) where: Base-Base interactions energy: -330.052 where: short stacking energy: -143.651 Base-Backbone interact. energy: -1.024 local terms energy: -154.082684 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -516.795374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.795374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.795374 (E_RNA) where: Base-Base interactions energy: -362.359 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.551 local terms energy: -153.885543 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -495.999885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.999885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.999885 (E_RNA) where: Base-Base interactions energy: -358.989 where: short stacking energy: -146.212 Base-Backbone interact. energy: -0.771 local terms energy: -136.239223 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -419.234205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.234205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.234205 (E_RNA) where: Base-Base interactions energy: -299.232 where: short stacking energy: -118.910 Base-Backbone interact. energy: -1.759 local terms energy: -118.915555 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -375.222356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.222356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.222356 (E_RNA) where: Base-Base interactions energy: -245.717 where: short stacking energy: -125.498 Base-Backbone interact. energy: -2.093 local terms energy: -127.412708 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -339.213925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.213925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.213925 (E_RNA) where: Base-Base interactions energy: -221.250 where: short stacking energy: -97.977 Base-Backbone interact. energy: -0.434 local terms energy: -117.529229 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -17.474 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: 362 Temperature: 1.200000 Total energy: -288.100740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.100740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.100740 (E_RNA) where: Base-Base interactions energy: -177.602 where: short stacking energy: -94.286 Base-Backbone interact. energy: -1.052 local terms energy: -109.446319 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -15.910 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: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -240.988156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.988156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.988156 (E_RNA) where: Base-Base interactions energy: -147.180 where: short stacking energy: -69.478 Base-Backbone interact. energy: -0.937 local terms energy: -93.631779 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -199.085541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.085541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.085541 (E_RNA) where: Base-Base interactions energy: -98.681 where: short stacking energy: -52.491 Base-Backbone interact. energy: -0.389 local terms energy: -100.015842 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -138.091031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.091031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.091031 (E_RNA) where: Base-Base interactions energy: -44.278 where: short stacking energy: -39.145 Base-Backbone interact. energy: 1.274 local terms energy: -95.086443 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -5.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -500.359800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.359800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.359800 (E_RNA) where: Base-Base interactions energy: -345.286 where: short stacking energy: -140.355 Base-Backbone interact. energy: -0.534 local terms energy: -154.539943 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -511.746518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.746518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.746518 (E_RNA) where: Base-Base interactions energy: -349.171 where: short stacking energy: -150.483 Base-Backbone interact. energy: -0.643 local terms energy: -161.932748 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -482.144737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.144737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.144737 (E_RNA) where: Base-Base interactions energy: -347.929 where: short stacking energy: -135.053 Base-Backbone interact. energy: -1.436 local terms energy: -132.780616 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -31.097 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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -419.392845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.392845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.392845 (E_RNA) where: Base-Base interactions energy: -285.402 where: short stacking energy: -118.394 Base-Backbone interact. energy: -1.726 local terms energy: -132.265162 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -401.633211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.633211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.633211 (E_RNA) where: Base-Base interactions energy: -274.347 where: short stacking energy: -120.264 Base-Backbone interact. energy: 1.244 local terms energy: -128.530326 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -299.417475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.417475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.417475 (E_RNA) where: Base-Base interactions energy: -188.085 where: short stacking energy: -76.202 Base-Backbone interact. energy: -0.168 local terms energy: -111.163822 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -10.559 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: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -335.350408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.350408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.350408 (E_RNA) where: Base-Base interactions energy: -222.152 where: short stacking energy: -102.883 Base-Backbone interact. energy: 1.754 local terms energy: -116.140394 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -275.007455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.007455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.007455 (E_RNA) where: Base-Base interactions energy: -157.297 where: short stacking energy: -86.487 Base-Backbone interact. energy: -0.344 local terms energy: -117.716302 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -236.095457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.095457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.095457 (E_RNA) where: Base-Base interactions energy: -152.008 where: short stacking energy: -67.027 Base-Backbone interact. energy: 0.550 local terms energy: -84.637547 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -2.840 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -129.173742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.173742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.173742 (E_RNA) where: Base-Base interactions energy: -43.943 where: short stacking energy: -34.412 Base-Backbone interact. energy: -0.223 local terms energy: -85.007081 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -4.407 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -514.081432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.081432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.081432 (E_RNA) where: Base-Base interactions energy: -344.575 where: short stacking energy: -149.721 Base-Backbone interact. energy: -1.638 local terms energy: -167.868411 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -51.215 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: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -474.371647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.371647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.371647 (E_RNA) where: Base-Base interactions energy: -323.415 where: short stacking energy: -134.181 Base-Backbone interact. energy: -0.648 local terms energy: -150.308445 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -37.602 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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -472.844430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.844430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.844430 (E_RNA) where: Base-Base interactions energy: -329.707 where: short stacking energy: -131.163 Base-Backbone interact. energy: -2.201 local terms energy: -140.936988 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -32.813 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: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -426.532129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.532129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.532129 (E_RNA) where: Base-Base interactions energy: -298.691 where: short stacking energy: -121.137 Base-Backbone interact. energy: -0.292 local terms energy: -127.549563 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -406.593442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.593442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.593442 (E_RNA) where: Base-Base interactions energy: -267.591 where: short stacking energy: -117.249 Base-Backbone interact. energy: -0.587 local terms energy: -138.415469 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -31.170 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -301.963732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.963732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.963732 (E_RNA) where: Base-Base interactions energy: -175.870 where: short stacking energy: -91.516 Base-Backbone interact. energy: -0.383 local terms energy: -125.711064 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -18.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -334.324131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.324131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.324131 (E_RNA) where: Base-Base interactions energy: -213.145 where: short stacking energy: -95.024 Base-Backbone interact. energy: -0.525 local terms energy: -120.938509 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -252.755843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.755843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.755843 (E_RNA) where: Base-Base interactions energy: -141.639 where: short stacking energy: -66.702 Base-Backbone interact. energy: -2.226 local terms energy: -108.890917 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -257.590090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.590090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.590090 (E_RNA) where: Base-Base interactions energy: -162.244 where: short stacking energy: -66.776 Base-Backbone interact. energy: -0.434 local terms energy: -94.911724 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -16.207 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: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -151.251316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.251316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.251316 (E_RNA) where: Base-Base interactions energy: -66.991 where: short stacking energy: -34.826 Base-Backbone interact. energy: 2.509 local terms energy: -86.769638 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: 3.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -534.291237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.291237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.291237 (E_RNA) where: Base-Base interactions energy: -370.287 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.671 local terms energy: -163.333264 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -500.620658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.620658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.620658 (E_RNA) where: Base-Base interactions energy: -347.099 where: short stacking energy: -141.875 Base-Backbone interact. energy: -1.537 local terms energy: -151.984133 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -466.390786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.390786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.390786 (E_RNA) where: Base-Base interactions energy: -323.547 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.839 local terms energy: -142.004880 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -40.421 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: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -416.594897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.594897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.594897 (E_RNA) where: Base-Base interactions energy: -272.079 where: short stacking energy: -118.308 Base-Backbone interact. energy: -0.279 local terms energy: -144.236704 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -27.944 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: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -384.282962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.282962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.282962 (E_RNA) where: Base-Base interactions energy: -246.352 where: short stacking energy: -112.224 Base-Backbone interact. energy: -0.081 local terms energy: -137.849761 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -355.974677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.974677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.974677 (E_RNA) where: Base-Base interactions energy: -224.647 where: short stacking energy: -105.596 Base-Backbone interact. energy: -0.743 local terms energy: -130.584496 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -274.159514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.159514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.159514 (E_RNA) where: Base-Base interactions energy: -166.864 where: short stacking energy: -81.784 Base-Backbone interact. energy: -0.997 local terms energy: -106.297756 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -270.395210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.395210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.395210 (E_RNA) where: Base-Base interactions energy: -172.392 where: short stacking energy: -71.325 Base-Backbone interact. energy: -0.692 local terms energy: -97.310797 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -286.974638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.974638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.974638 (E_RNA) where: Base-Base interactions energy: -186.857 where: short stacking energy: -88.803 Base-Backbone interact. energy: 0.155 local terms energy: -100.455117 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -13.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -127.046531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.046531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.046531 (E_RNA) where: Base-Base interactions energy: -44.527 where: short stacking energy: -43.635 Base-Backbone interact. energy: 0.751 local terms energy: -83.270750 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -529.844609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.844609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.844609 (E_RNA) where: Base-Base interactions energy: -363.412 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.005 local terms energy: -166.427204 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -494.765112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.765112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.765112 (E_RNA) where: Base-Base interactions energy: -352.998 where: short stacking energy: -139.203 Base-Backbone interact. energy: 5.640 local terms energy: -147.406511 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -34.287 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: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -464.600092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.600092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.600092 (E_RNA) where: Base-Base interactions energy: -306.484 where: short stacking energy: -125.320 Base-Backbone interact. energy: -0.994 local terms energy: -157.122262 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -39.882 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: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -440.143537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.143537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.143537 (E_RNA) where: Base-Base interactions energy: -300.521 where: short stacking energy: -118.767 Base-Backbone interact. energy: -1.190 local terms energy: -138.432075 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -398.208520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.208520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.208520 (E_RNA) where: Base-Base interactions energy: -262.395 where: short stacking energy: -115.575 Base-Backbone interact. energy: -1.633 local terms energy: -135.242914 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -379.336624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.336624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.336624 (E_RNA) where: Base-Base interactions energy: -244.956 where: short stacking energy: -112.276 Base-Backbone interact. energy: -0.016 local terms energy: -134.364746 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -282.255957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.255957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.255957 (E_RNA) where: Base-Base interactions energy: -157.502 where: short stacking energy: -82.063 Base-Backbone interact. energy: -0.585 local terms energy: -124.169296 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -221.746701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.746701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.746701 (E_RNA) where: Base-Base interactions energy: -126.018 where: short stacking energy: -62.945 Base-Backbone interact. energy: -0.163 local terms energy: -95.565963 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -280.261292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.261292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.261292 (E_RNA) where: Base-Base interactions energy: -175.074 where: short stacking energy: -72.237 Base-Backbone interact. energy: -1.494 local terms energy: -105.808478 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -142.197020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.197020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.197020 (E_RNA) where: Base-Base interactions energy: -57.589 where: short stacking energy: -44.284 Base-Backbone interact. energy: 1.516 local terms energy: -86.124275 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -529.935447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.935447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.935447 (E_RNA) where: Base-Base interactions energy: -361.675 where: short stacking energy: -151.629 Base-Backbone interact. energy: -1.422 local terms energy: -166.839094 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -497.610349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.610349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.610349 (E_RNA) where: Base-Base interactions energy: -349.425 where: short stacking energy: -137.967 Base-Backbone interact. energy: 1.646 local terms energy: -149.831065 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -455.663479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.663479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.663479 (E_RNA) where: Base-Base interactions energy: -312.483 where: short stacking energy: -132.131 Base-Backbone interact. energy: -0.364 local terms energy: -143.248462 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -442.620619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.620619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.620619 (E_RNA) where: Base-Base interactions energy: -307.001 where: short stacking energy: -125.845 Base-Backbone interact. energy: -0.878 local terms energy: -134.741886 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -32.949 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: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -363.039211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.039211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.039211 (E_RNA) where: Base-Base interactions energy: -237.559 where: short stacking energy: -107.064 Base-Backbone interact. energy: -1.402 local terms energy: -124.077947 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -387.270329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.270329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.270329 (E_RNA) where: Base-Base interactions energy: -248.179 where: short stacking energy: -110.087 Base-Backbone interact. energy: -0.213 local terms energy: -138.878559 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -30.541 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: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -282.601692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.601692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.601692 (E_RNA) where: Base-Base interactions energy: -158.604 where: short stacking energy: -82.727 Base-Backbone interact. energy: -1.242 local terms energy: -122.754764 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -298.695711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.695711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.695711 (E_RNA) where: Base-Base interactions energy: -197.473 where: short stacking energy: -94.558 Base-Backbone interact. energy: -0.712 local terms energy: -100.510809 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -215.040352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.040352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.040352 (E_RNA) where: Base-Base interactions energy: -126.482 where: short stacking energy: -69.030 Base-Backbone interact. energy: -0.061 local terms energy: -88.496761 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -9.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -159.064091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.064091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.064091 (E_RNA) where: Base-Base interactions energy: -62.074 where: short stacking energy: -51.677 Base-Backbone interact. energy: 0.159 local terms energy: -97.149681 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -13.488 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: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -524.677445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.677445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.677445 (E_RNA) where: Base-Base interactions energy: -356.417 where: short stacking energy: -150.383 Base-Backbone interact. energy: -0.163 local terms energy: -168.098141 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -493.430595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.430595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.430595 (E_RNA) where: Base-Base interactions energy: -345.346 where: short stacking energy: -140.491 Base-Backbone interact. energy: -1.369 local terms energy: -146.715232 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -460.115212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.115212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.115212 (E_RNA) where: Base-Base interactions energy: -313.383 where: short stacking energy: -128.723 Base-Backbone interact. energy: 0.274 local terms energy: -147.319534 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -449.155463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.155463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.155463 (E_RNA) where: Base-Base interactions energy: -321.786 where: short stacking energy: -122.564 Base-Backbone interact. energy: -0.640 local terms energy: -126.729636 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -354.510919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.510919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.510919 (E_RNA) where: Base-Base interactions energy: -233.369 where: short stacking energy: -97.028 Base-Backbone interact. energy: -0.571 local terms energy: -121.149939 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -388.534404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.534404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.534404 (E_RNA) where: Base-Base interactions energy: -252.972 where: short stacking energy: -124.918 Base-Backbone interact. energy: 0.624 local terms energy: -136.186148 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -293.422045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.422045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.422045 (E_RNA) where: Base-Base interactions energy: -186.819 where: short stacking energy: -93.208 Base-Backbone interact. energy: -0.258 local terms energy: -106.344451 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -12.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -275.952732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.952732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.952732 (E_RNA) where: Base-Base interactions energy: -167.457 where: short stacking energy: -80.251 Base-Backbone interact. energy: -0.313 local terms energy: -108.182413 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -204.349978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.349978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.349978 (E_RNA) where: Base-Base interactions energy: -115.880 where: short stacking energy: -58.080 Base-Backbone interact. energy: -0.725 local terms energy: -89.872286 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -138.266444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.266444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.266444 (E_RNA) where: Base-Base interactions energy: -42.292 where: short stacking energy: -37.488 Base-Backbone interact. energy: -0.579 local terms energy: -95.559906 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -532.020005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.020005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.020005 (E_RNA) where: Base-Base interactions energy: -364.981 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.676 local terms energy: -166.362752 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -472.463632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.463632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.463632 (E_RNA) where: Base-Base interactions energy: -329.474 where: short stacking energy: -141.142 Base-Backbone interact. energy: -1.102 local terms energy: -141.887248 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -474.064173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.064173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.064173 (E_RNA) where: Base-Base interactions energy: -336.016 where: short stacking energy: -132.253 Base-Backbone interact. energy: -0.883 local terms energy: -137.463704 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -452.920881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.920881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.920881 (E_RNA) where: Base-Base interactions energy: -310.771 where: short stacking energy: -122.331 Base-Backbone interact. energy: -0.508 local terms energy: -141.641726 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -29.859 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: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -362.989065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.989065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.989065 (E_RNA) where: Base-Base interactions energy: -230.702 where: short stacking energy: -104.427 Base-Backbone interact. energy: 0.040 local terms energy: -132.327231 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -26.764 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: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -367.022086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.022086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.022086 (E_RNA) where: Base-Base interactions energy: -240.811 where: short stacking energy: -107.739 Base-Backbone interact. energy: -0.908 local terms energy: -125.302411 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -320.437761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.437761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.437761 (E_RNA) where: Base-Base interactions energy: -197.996 where: short stacking energy: -92.151 Base-Backbone interact. energy: -1.861 local terms energy: -120.580234 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -296.258158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.258158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.258158 (E_RNA) where: Base-Base interactions energy: -170.638 where: short stacking energy: -78.904 Base-Backbone interact. energy: 0.600 local terms energy: -126.219985 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -229.067215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.067215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.067215 (E_RNA) where: Base-Base interactions energy: -128.580 where: short stacking energy: -68.063 Base-Backbone interact. energy: -0.140 local terms energy: -101.986383 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -9.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -134.548337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.548337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.548337 (E_RNA) where: Base-Base interactions energy: -53.564 where: short stacking energy: -53.346 Base-Backbone interact. energy: -0.265 local terms energy: -80.719715 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -7.914 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: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -519.490508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.490508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.490508 (E_RNA) where: Base-Base interactions energy: -358.928 where: short stacking energy: -148.599 Base-Backbone interact. energy: 1.335 local terms energy: -161.897323 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -471.153380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.153380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.153380 (E_RNA) where: Base-Base interactions energy: -322.153 where: short stacking energy: -132.000 Base-Backbone interact. energy: -1.447 local terms energy: -147.701818 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -487.729501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.729501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.729501 (E_RNA) where: Base-Base interactions energy: -340.904 where: short stacking energy: -135.317 Base-Backbone interact. energy: 0.172 local terms energy: -146.998024 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -468.073938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.073938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.073938 (E_RNA) where: Base-Base interactions energy: -328.747 where: short stacking energy: -128.841 Base-Backbone interact. energy: 0.083 local terms energy: -139.409943 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -382.656955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.656955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.656955 (E_RNA) where: Base-Base interactions energy: -260.615 where: short stacking energy: -120.314 Base-Backbone interact. energy: 1.956 local terms energy: -123.998663 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -337.607200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.607200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.607200 (E_RNA) where: Base-Base interactions energy: -212.831 where: short stacking energy: -99.845 Base-Backbone interact. energy: -0.443 local terms energy: -124.333411 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -20.478 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -349.988800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.988800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.988800 (E_RNA) where: Base-Base interactions energy: -222.735 where: short stacking energy: -102.660 Base-Backbone interact. energy: -0.400 local terms energy: -126.854078 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -282.634879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.634879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.634879 (E_RNA) where: Base-Base interactions energy: -171.990 where: short stacking energy: -84.614 Base-Backbone interact. energy: -1.536 local terms energy: -109.108901 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -219.093810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.093810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.093810 (E_RNA) where: Base-Base interactions energy: -110.180 where: short stacking energy: -65.021 Base-Backbone interact. energy: 0.273 local terms energy: -109.187206 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -8.776 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: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -128.174315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.174315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.174315 (E_RNA) where: Base-Base interactions energy: -40.790 where: short stacking energy: -38.161 Base-Backbone interact. energy: -1.254 local terms energy: -86.129919 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -523.823245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.823245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.823245 (E_RNA) where: Base-Base interactions energy: -356.500 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.872 local terms energy: -166.450414 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -496.541951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.541951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.541951 (E_RNA) where: Base-Base interactions energy: -335.797 where: short stacking energy: -133.187 Base-Backbone interact. energy: -1.886 local terms energy: -158.858137 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -474.310573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.310573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.310573 (E_RNA) where: Base-Base interactions energy: -338.662 where: short stacking energy: -138.447 Base-Backbone interact. energy: -0.965 local terms energy: -134.683721 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -476.297552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.297552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.297552 (E_RNA) where: Base-Base interactions energy: -334.192 where: short stacking energy: -126.763 Base-Backbone interact. energy: 0.676 local terms energy: -142.780904 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -398.767759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.767759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.767759 (E_RNA) where: Base-Base interactions energy: -257.602 where: short stacking energy: -114.209 Base-Backbone interact. energy: -0.980 local terms energy: -140.186500 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -26.043 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: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -337.046062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.046062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.046062 (E_RNA) where: Base-Base interactions energy: -215.435 where: short stacking energy: -104.172 Base-Backbone interact. energy: -0.348 local terms energy: -121.855091 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -331.756503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.756503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.756503 (E_RNA) where: Base-Base interactions energy: -221.772 where: short stacking energy: -92.382 Base-Backbone interact. energy: 6.504 local terms energy: -116.488514 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -272.507832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.507832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.507832 (E_RNA) where: Base-Base interactions energy: -155.948 where: short stacking energy: -73.643 Base-Backbone interact. energy: -0.845 local terms energy: -115.714147 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -217.923557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.923557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.923557 (E_RNA) where: Base-Base interactions energy: -118.095 where: short stacking energy: -56.018 Base-Backbone interact. energy: -0.623 local terms energy: -99.204958 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -158.310174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.310174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.310174 (E_RNA) where: Base-Base interactions energy: -58.234 where: short stacking energy: -53.419 Base-Backbone interact. energy: -0.532 local terms energy: -99.544158 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -5.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -531.564099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.564099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.564099 (E_RNA) where: Base-Base interactions energy: -363.530 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.655 local terms energy: -167.379014 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -497.569959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.569959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.569959 (E_RNA) where: Base-Base interactions energy: -350.040 where: short stacking energy: -139.476 Base-Backbone interact. energy: -0.797 local terms energy: -146.732678 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -503.530078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.530078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.530078 (E_RNA) where: Base-Base interactions energy: -344.501 where: short stacking energy: -138.208 Base-Backbone interact. energy: -0.913 local terms energy: -158.116838 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -461.707762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.707762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.707762 (E_RNA) where: Base-Base interactions energy: -325.369 where: short stacking energy: -123.536 Base-Backbone interact. energy: 1.484 local terms energy: -137.822551 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -379.216881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.216881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.216881 (E_RNA) where: Base-Base interactions energy: -248.439 where: short stacking energy: -104.483 Base-Backbone interact. energy: -0.418 local terms energy: -130.359127 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -332.506640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.506640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.506640 (E_RNA) where: Base-Base interactions energy: -219.193 where: short stacking energy: -102.382 Base-Backbone interact. energy: -0.819 local terms energy: -112.653583 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -335.638663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.638663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.638663 (E_RNA) where: Base-Base interactions energy: -214.989 where: short stacking energy: -88.134 Base-Backbone interact. energy: -1.031 local terms energy: -119.618604 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -278.481598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.481598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.481598 (E_RNA) where: Base-Base interactions energy: -165.456 where: short stacking energy: -90.030 Base-Backbone interact. energy: -0.259 local terms energy: -113.178039 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -141.272213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.272213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.272213 (E_RNA) where: Base-Base interactions energy: -48.086 where: short stacking energy: -47.340 Base-Backbone interact. energy: -0.924 local terms energy: -92.262494 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -207.477857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.477857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.477857 (E_RNA) where: Base-Base interactions energy: -96.589 where: short stacking energy: -49.939 Base-Backbone interact. energy: -0.029 local terms energy: -110.859476 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -18.226 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: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -522.518067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.518067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.518067 (E_RNA) where: Base-Base interactions energy: -362.681 where: short stacking energy: -140.728 Base-Backbone interact. energy: -0.698 local terms energy: -159.138838 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -40.191 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: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -505.675452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.675452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.675452 (E_RNA) where: Base-Base interactions energy: -354.996 where: short stacking energy: -137.855 Base-Backbone interact. energy: -1.132 local terms energy: -149.547828 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -39.698 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: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -468.398402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.398402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.398402 (E_RNA) where: Base-Base interactions energy: -329.119 where: short stacking energy: -119.389 Base-Backbone interact. energy: -0.065 local terms energy: -139.214444 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -28.236 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: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -443.612987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.612987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.612987 (E_RNA) where: Base-Base interactions energy: -307.818 where: short stacking energy: -127.106 Base-Backbone interact. energy: -1.516 local terms energy: -134.279647 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -393.114744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.114744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.114744 (E_RNA) where: Base-Base interactions energy: -262.930 where: short stacking energy: -115.528 Base-Backbone interact. energy: 0.034 local terms energy: -130.218106 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -330.696661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.696661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.696661 (E_RNA) where: Base-Base interactions energy: -207.295 where: short stacking energy: -93.145 Base-Backbone interact. energy: -0.397 local terms energy: -123.004072 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -333.064677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.064677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.064677 (E_RNA) where: Base-Base interactions energy: -225.955 where: short stacking energy: -98.847 Base-Backbone interact. energy: -0.519 local terms energy: -106.590164 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -23.779 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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -271.342010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.342010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.342010 (E_RNA) where: Base-Base interactions energy: -164.744 where: short stacking energy: -79.440 Base-Backbone interact. energy: -1.334 local terms energy: -105.263948 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -16.496 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: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -137.487301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.487301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.487301 (E_RNA) where: Base-Base interactions energy: -63.073 where: short stacking energy: -53.022 Base-Backbone interact. energy: 2.161 local terms energy: -76.575416 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -3.126 tors. eta vs tors. theta energy: -3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -197.467246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.467246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.467246 (E_RNA) where: Base-Base interactions energy: -97.317 where: short stacking energy: -48.247 Base-Backbone interact. energy: -0.104 local terms energy: -100.045684 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -7.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -507.816701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.816701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.816701 (E_RNA) where: Base-Base interactions energy: -353.367 where: short stacking energy: -140.609 Base-Backbone interact. energy: -0.449 local terms energy: -153.999971 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -36.521 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -516.961371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.961371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.961371 (E_RNA) where: Base-Base interactions energy: -356.836 where: short stacking energy: -147.149 Base-Backbone interact. energy: -0.617 local terms energy: -159.508047 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -465.712428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.712428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.712428 (E_RNA) where: Base-Base interactions energy: -326.374 where: short stacking energy: -127.747 Base-Backbone interact. energy: 1.723 local terms energy: -141.061709 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -27.111 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: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -433.944227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.944227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.944227 (E_RNA) where: Base-Base interactions energy: -297.146 where: short stacking energy: -116.439 Base-Backbone interact. energy: -0.898 local terms energy: -135.900746 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -375.390981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.390981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.390981 (E_RNA) where: Base-Base interactions energy: -253.498 where: short stacking energy: -101.928 Base-Backbone interact. energy: -0.390 local terms energy: -121.502638 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -29.736 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: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -353.152826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.152826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.152826 (E_RNA) where: Base-Base interactions energy: -228.255 where: short stacking energy: -104.371 Base-Backbone interact. energy: -0.385 local terms energy: -124.513674 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -356.469206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.469206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.469206 (E_RNA) where: Base-Base interactions energy: -227.293 where: short stacking energy: -107.644 Base-Backbone interact. energy: -0.687 local terms energy: -128.489809 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -29.089 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: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -284.862017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.862017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.862017 (E_RNA) where: Base-Base interactions energy: -170.917 where: short stacking energy: -83.055 Base-Backbone interact. energy: 0.795 local terms energy: -114.739749 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -13.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -197.257437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.257437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.257437 (E_RNA) where: Base-Base interactions energy: -112.375 where: short stacking energy: -65.818 Base-Backbone interact. energy: -0.098 local terms energy: -86.212778 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -4.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -134.333414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.333414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.333414 (E_RNA) where: Base-Base interactions energy: -47.259 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.737 local terms energy: -86.337520 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -499.641111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.641111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.641111 (E_RNA) where: Base-Base interactions energy: -354.875 where: short stacking energy: -142.479 Base-Backbone interact. energy: 1.403 local terms energy: -146.168868 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -516.053802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.053802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.053802 (E_RNA) where: Base-Base interactions energy: -356.825 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.161 local terms energy: -159.067744 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -478.494422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.494422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.494422 (E_RNA) where: Base-Base interactions energy: -344.134 where: short stacking energy: -130.593 Base-Backbone interact. energy: -0.499 local terms energy: -133.861138 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -448.767310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.767310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.767310 (E_RNA) where: Base-Base interactions energy: -306.864 where: short stacking energy: -137.953 Base-Backbone interact. energy: 0.026 local terms energy: -141.929634 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -393.334005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.334005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.334005 (E_RNA) where: Base-Base interactions energy: -258.266 where: short stacking energy: -110.933 Base-Backbone interact. energy: -0.909 local terms energy: -134.159300 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -332.301933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.301933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.301933 (E_RNA) where: Base-Base interactions energy: -215.306 where: short stacking energy: -101.115 Base-Backbone interact. energy: -0.414 local terms energy: -116.582655 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -14.224 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: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -335.432312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.432312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.432312 (E_RNA) where: Base-Base interactions energy: -217.909 where: short stacking energy: -94.498 Base-Backbone interact. energy: 0.509 local terms energy: -118.033240 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -14.433 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -287.598541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.598541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.598541 (E_RNA) where: Base-Base interactions energy: -172.001 where: short stacking energy: -88.463 Base-Backbone interact. energy: -0.237 local terms energy: -117.773483 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -213.876490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.876490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.876490 (E_RNA) where: Base-Base interactions energy: -132.039 where: short stacking energy: -63.274 Base-Backbone interact. energy: 0.917 local terms energy: -82.755250 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -11.681 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: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -184.663425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.663425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.663425 (E_RNA) where: Base-Base interactions energy: -111.791 where: short stacking energy: -49.502 Base-Backbone interact. energy: -0.073 local terms energy: -72.799712 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: 1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -518.712755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.712755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.712755 (E_RNA) where: Base-Base interactions energy: -350.900 where: short stacking energy: -142.104 Base-Backbone interact. energy: -0.748 local terms energy: -167.064457 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -49.827 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: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -486.942657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.942657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.942657 (E_RNA) where: Base-Base interactions energy: -342.428 where: short stacking energy: -138.940 Base-Backbone interact. energy: -1.091 local terms energy: -143.423141 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -467.776088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.776088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.776088 (E_RNA) where: Base-Base interactions energy: -335.708 where: short stacking energy: -129.520 Base-Backbone interact. energy: -0.906 local terms energy: -131.162089 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -460.708430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.708430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.708430 (E_RNA) where: Base-Base interactions energy: -326.334 where: short stacking energy: -126.743 Base-Backbone interact. energy: -0.183 local terms energy: -134.191668 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -370.646753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.646753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.646753 (E_RNA) where: Base-Base interactions energy: -236.514 where: short stacking energy: -107.570 Base-Backbone interact. energy: -0.107 local terms energy: -134.026254 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -340.743611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.743611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.743611 (E_RNA) where: Base-Base interactions energy: -230.177 where: short stacking energy: -97.283 Base-Backbone interact. energy: -0.139 local terms energy: -110.428340 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -287.211299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.211299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.211299 (E_RNA) where: Base-Base interactions energy: -187.457 where: short stacking energy: -86.425 Base-Backbone interact. energy: 0.062 local terms energy: -99.815699 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -18.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -334.362449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.362449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.362449 (E_RNA) where: Base-Base interactions energy: -213.080 where: short stacking energy: -99.769 Base-Backbone interact. energy: -0.977 local terms energy: -120.306001 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -19.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -216.623026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.623026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.623026 (E_RNA) where: Base-Base interactions energy: -125.387 where: short stacking energy: -53.863 Base-Backbone interact. energy: -1.017 local terms energy: -90.219231 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -132.940241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.940241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.940241 (E_RNA) where: Base-Base interactions energy: -40.047 where: short stacking energy: -36.578 Base-Backbone interact. energy: -0.654 local terms energy: -92.239208 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: 2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -523.531269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.531269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.531269 (E_RNA) where: Base-Base interactions energy: -361.534 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.391 local terms energy: -161.606113 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -475.658342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.658342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.658342 (E_RNA) where: Base-Base interactions energy: -335.462 where: short stacking energy: -146.087 Base-Backbone interact. energy: 1.209 local terms energy: -141.405604 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -465.732778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.732778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.732778 (E_RNA) where: Base-Base interactions energy: -320.254 where: short stacking energy: -123.431 Base-Backbone interact. energy: -0.468 local terms energy: -145.010869 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -478.590075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.590075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.590075 (E_RNA) where: Base-Base interactions energy: -338.915 where: short stacking energy: -132.740 Base-Backbone interact. energy: -0.500 local terms energy: -139.175047 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -381.294484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.294484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.294484 (E_RNA) where: Base-Base interactions energy: -244.768 where: short stacking energy: -121.611 Base-Backbone interact. energy: -0.063 local terms energy: -136.463670 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -16.863 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: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -345.063911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.063911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.063911 (E_RNA) where: Base-Base interactions energy: -224.983 where: short stacking energy: -89.734 Base-Backbone interact. energy: -0.228 local terms energy: -119.853108 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -306.276658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.276658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.276658 (E_RNA) where: Base-Base interactions energy: -176.310 where: short stacking energy: -99.306 Base-Backbone interact. energy: -0.741 local terms energy: -129.225897 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -24.344 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: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -298.255113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.255113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.255113 (E_RNA) where: Base-Base interactions energy: -199.447 where: short stacking energy: -97.534 Base-Backbone interact. energy: 0.291 local terms energy: -99.099182 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -232.797076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.797076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.797076 (E_RNA) where: Base-Base interactions energy: -141.981 where: short stacking energy: -54.794 Base-Backbone interact. energy: 1.786 local terms energy: -92.601595 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -6.083 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: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -130.182699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.182699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.182699 (E_RNA) where: Base-Base interactions energy: -40.976 where: short stacking energy: -35.927 Base-Backbone interact. energy: -1.961 local terms energy: -87.245406 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -18.592 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: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -529.071137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.071137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.071137 (E_RNA) where: Base-Base interactions energy: -364.388 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.757 local terms energy: -163.925691 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -479.597594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.597594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.597594 (E_RNA) where: Base-Base interactions energy: -326.902 where: short stacking energy: -136.203 Base-Backbone interact. energy: -1.001 local terms energy: -152.540160 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -481.458335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.458335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.458335 (E_RNA) where: Base-Base interactions energy: -339.833 where: short stacking energy: -125.096 Base-Backbone interact. energy: -0.855 local terms energy: -140.769677 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -473.339098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.339098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.339098 (E_RNA) where: Base-Base interactions energy: -331.441 where: short stacking energy: -137.278 Base-Backbone interact. energy: 1.148 local terms energy: -143.046316 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -356.246870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.246870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.246870 (E_RNA) where: Base-Base interactions energy: -233.708 where: short stacking energy: -110.718 Base-Backbone interact. energy: -0.262 local terms energy: -122.277071 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -26.238 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: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -349.901393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.901393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.901393 (E_RNA) where: Base-Base interactions energy: -230.397 where: short stacking energy: -105.809 Base-Backbone interact. energy: -0.758 local terms energy: -118.747036 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -325.436737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.436737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.436737 (E_RNA) where: Base-Base interactions energy: -207.349 where: short stacking energy: -98.262 Base-Backbone interact. energy: -1.443 local terms energy: -116.645166 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -269.245287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.245287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.245287 (E_RNA) where: Base-Base interactions energy: -172.171 where: short stacking energy: -77.906 Base-Backbone interact. energy: 0.905 local terms energy: -97.979109 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -262.140231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.140231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.140231 (E_RNA) where: Base-Base interactions energy: -155.500 where: short stacking energy: -72.740 Base-Backbone interact. energy: 0.031 local terms energy: -106.670903 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -16.166 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -130.752573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.752573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.752573 (E_RNA) where: Base-Base interactions energy: -47.819 where: short stacking energy: -24.475 Base-Backbone interact. energy: 0.941 local terms energy: -83.874726 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -10.059 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -532.885429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.885429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.885429 (E_RNA) where: Base-Base interactions energy: -378.489 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.462 local terms energy: -153.934859 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -47.595 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: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -496.722965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.722965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.722965 (E_RNA) where: Base-Base interactions energy: -348.396 where: short stacking energy: -131.578 Base-Backbone interact. energy: -0.855 local terms energy: -147.471970 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -467.848714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.848714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.848714 (E_RNA) where: Base-Base interactions energy: -312.858 where: short stacking energy: -124.142 Base-Backbone interact. energy: -0.639 local terms energy: -154.352218 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -463.953947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.953947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.953947 (E_RNA) where: Base-Base interactions energy: -324.737 where: short stacking energy: -128.238 Base-Backbone interact. energy: 0.712 local terms energy: -139.929286 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -380.381377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.381377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.381377 (E_RNA) where: Base-Base interactions energy: -273.435 where: short stacking energy: -116.141 Base-Backbone interact. energy: -0.085 local terms energy: -106.860718 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -355.215275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.215275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.215275 (E_RNA) where: Base-Base interactions energy: -243.400 where: short stacking energy: -112.996 Base-Backbone interact. energy: 0.736 local terms energy: -112.551267 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -306.250600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.250600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.250600 (E_RNA) where: Base-Base interactions energy: -194.068 where: short stacking energy: -96.406 Base-Backbone interact. energy: -0.131 local terms energy: -112.051545 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -266.878156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.878156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.878156 (E_RNA) where: Base-Base interactions energy: -154.485 where: short stacking energy: -72.285 Base-Backbone interact. energy: -1.068 local terms energy: -111.325314 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -14.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -258.230008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.230008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.230008 (E_RNA) where: Base-Base interactions energy: -148.286 where: short stacking energy: -68.875 Base-Backbone interact. energy: -0.123 local terms energy: -109.820939 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -134.264389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.264389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.264389 (E_RNA) where: Base-Base interactions energy: -71.928 where: short stacking energy: -36.338 Base-Backbone interact. energy: 1.245 local terms energy: -63.580938 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: 2.131 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: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -517.360945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.360945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.360945 (E_RNA) where: Base-Base interactions energy: -357.923 where: short stacking energy: -151.644 Base-Backbone interact. energy: 0.012 local terms energy: -160.155842 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -475.301384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.301384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.301384 (E_RNA) where: Base-Base interactions energy: -342.634 where: short stacking energy: -133.873 Base-Backbone interact. energy: 2.124 local terms energy: -134.791120 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -476.976638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.976638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.976638 (E_RNA) where: Base-Base interactions energy: -326.952 where: short stacking energy: -128.186 Base-Backbone interact. energy: -0.831 local terms energy: -149.193467 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -457.780458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.780458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.780458 (E_RNA) where: Base-Base interactions energy: -308.265 where: short stacking energy: -128.658 Base-Backbone interact. energy: -1.275 local terms energy: -148.240743 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -369.584459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.584459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.584459 (E_RNA) where: Base-Base interactions energy: -240.648 where: short stacking energy: -97.980 Base-Backbone interact. energy: -1.751 local terms energy: -127.185420 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -28.978 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: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -341.559254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.559254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.559254 (E_RNA) where: Base-Base interactions energy: -218.047 where: short stacking energy: -95.465 Base-Backbone interact. energy: -0.290 local terms energy: -123.221649 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -21.038 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: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -326.207932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.207932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.207932 (E_RNA) where: Base-Base interactions energy: -215.799 where: short stacking energy: -99.462 Base-Backbone interact. energy: -0.293 local terms energy: -110.116207 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -273.095694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.095694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.095694 (E_RNA) where: Base-Base interactions energy: -152.320 where: short stacking energy: -70.193 Base-Backbone interact. energy: -0.585 local terms energy: -120.190558 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -18.701 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: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -260.816283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.816283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.816283 (E_RNA) where: Base-Base interactions energy: -158.935 where: short stacking energy: -74.852 Base-Backbone interact. energy: -0.407 local terms energy: -101.474172 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -144.307870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.307870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.307870 (E_RNA) where: Base-Base interactions energy: -66.532 where: short stacking energy: -51.669 Base-Backbone interact. energy: -1.313 local terms energy: -76.462437 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: 0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -523.233390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.233390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.233390 (E_RNA) where: Base-Base interactions energy: -355.477 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.958 local terms energy: -166.979736 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -478.416353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.416353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.416353 (E_RNA) where: Base-Base interactions energy: -329.587 where: short stacking energy: -131.906 Base-Backbone interact. energy: -3.038 local terms energy: -145.791151 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -34.394 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: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -466.455920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.455920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.455920 (E_RNA) where: Base-Base interactions energy: -333.726 where: short stacking energy: -130.271 Base-Backbone interact. energy: -0.690 local terms energy: -132.040424 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -456.692042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.692042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.692042 (E_RNA) where: Base-Base interactions energy: -308.343 where: short stacking energy: -135.072 Base-Backbone interact. energy: -0.290 local terms energy: -148.059336 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -380.018102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.018102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.018102 (E_RNA) where: Base-Base interactions energy: -242.048 where: short stacking energy: -91.600 Base-Backbone interact. energy: -1.010 local terms energy: -136.960027 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -316.352240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.352240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.352240 (E_RNA) where: Base-Base interactions energy: -200.127 where: short stacking energy: -92.922 Base-Backbone interact. energy: 1.549 local terms energy: -117.774235 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -15.406 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: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -316.787061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.787061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.787061 (E_RNA) where: Base-Base interactions energy: -200.149 where: short stacking energy: -95.246 Base-Backbone interact. energy: -1.732 local terms energy: -116.793634 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -286.443777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.443777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.443777 (E_RNA) where: Base-Base interactions energy: -175.594 where: short stacking energy: -82.194 Base-Backbone interact. energy: 3.369 local terms energy: -114.219309 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -14.053 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: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -270.345763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.345763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.345763 (E_RNA) where: Base-Base interactions energy: -165.275 where: short stacking energy: -85.015 Base-Backbone interact. energy: 0.623 local terms energy: -105.693972 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -138.896279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.896279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.896279 (E_RNA) where: Base-Base interactions energy: -46.845 where: short stacking energy: -28.773 Base-Backbone interact. energy: -0.199 local terms energy: -92.057291 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: 4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -538.517979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.517979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.517979 (E_RNA) where: Base-Base interactions energy: -370.009 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.498 local terms energy: -168.738431 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -480.247736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.247736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.247736 (E_RNA) where: Base-Base interactions energy: -337.537 where: short stacking energy: -132.983 Base-Backbone interact. energy: -1.279 local terms energy: -141.431541 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -39.492 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: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -459.578430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.578430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.578430 (E_RNA) where: Base-Base interactions energy: -331.617 where: short stacking energy: -130.183 Base-Backbone interact. energy: -1.042 local terms energy: -127.445974 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -462.836460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.836460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.836460 (E_RNA) where: Base-Base interactions energy: -330.766 where: short stacking energy: -124.246 Base-Backbone interact. energy: -2.470 local terms energy: -129.600158 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -22.012 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: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -395.635750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.635750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.635750 (E_RNA) where: Base-Base interactions energy: -263.517 where: short stacking energy: -115.801 Base-Backbone interact. energy: -0.414 local terms energy: -131.704551 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -29.144 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: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -347.668760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.668760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.668760 (E_RNA) where: Base-Base interactions energy: -224.075 where: short stacking energy: -93.341 Base-Backbone interact. energy: -0.772 local terms energy: -122.822233 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -286.846027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.846027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.846027 (E_RNA) where: Base-Base interactions energy: -176.875 where: short stacking energy: -91.489 Base-Backbone interact. energy: -0.838 local terms energy: -109.132852 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -12.680 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: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -302.265839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.265839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.265839 (E_RNA) where: Base-Base interactions energy: -203.160 where: short stacking energy: -84.476 Base-Backbone interact. energy: -0.436 local terms energy: -98.669260 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -20.475 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -239.864251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.864251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.864251 (E_RNA) where: Base-Base interactions energy: -134.259 where: short stacking energy: -60.974 Base-Backbone interact. energy: -0.721 local terms energy: -104.884128 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -142.416739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.416739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.416739 (E_RNA) where: Base-Base interactions energy: -59.487 where: short stacking energy: -38.701 Base-Backbone interact. energy: 2.716 local terms energy: -85.646333 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: 1.018 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -531.130672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.130672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.130672 (E_RNA) where: Base-Base interactions energy: -370.977 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.004 local terms energy: -160.582290 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -473.152541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.152541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.152541 (E_RNA) where: Base-Base interactions energy: -328.417 where: short stacking energy: -129.600 Base-Backbone interact. energy: -0.179 local terms energy: -144.556689 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -464.909740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.909740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.909740 (E_RNA) where: Base-Base interactions energy: -308.791 where: short stacking energy: -133.054 Base-Backbone interact. energy: -1.728 local terms energy: -154.390726 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -450.544775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.544775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.544775 (E_RNA) where: Base-Base interactions energy: -337.347 where: short stacking energy: -125.504 Base-Backbone interact. energy: -0.972 local terms energy: -112.226238 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -22.990 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -387.762686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.762686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.762686 (E_RNA) where: Base-Base interactions energy: -263.995 where: short stacking energy: -119.156 Base-Backbone interact. energy: -1.502 local terms energy: -122.265328 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -336.796183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.796183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.796183 (E_RNA) where: Base-Base interactions energy: -214.623 where: short stacking energy: -86.328 Base-Backbone interact. energy: -1.453 local terms energy: -120.720360 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -303.051341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.051341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.051341 (E_RNA) where: Base-Base interactions energy: -179.236 where: short stacking energy: -81.774 Base-Backbone interact. energy: -0.439 local terms energy: -123.376210 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -288.103525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.103525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.103525 (E_RNA) where: Base-Base interactions energy: -191.611 where: short stacking energy: -96.548 Base-Backbone interact. energy: -0.653 local terms energy: -95.839570 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -14.805 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: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -294.107115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.107115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.107115 (E_RNA) where: Base-Base interactions energy: -203.871 where: short stacking energy: -94.416 Base-Backbone interact. energy: -0.537 local terms energy: -89.698556 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -133.694220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.694220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.694220 (E_RNA) where: Base-Base interactions energy: -44.844 where: short stacking energy: -42.947 Base-Backbone interact. energy: -0.010 local terms energy: -88.840945 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -2.011 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: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -528.727985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.727985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.727985 (E_RNA) where: Base-Base interactions energy: -368.323 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.003 local terms energy: -160.402388 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -486.333353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.333353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.333353 (E_RNA) where: Base-Base interactions energy: -350.494 where: short stacking energy: -138.621 Base-Backbone interact. energy: -0.640 local terms energy: -135.199975 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -32.644 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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -477.741432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.741432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.741432 (E_RNA) where: Base-Base interactions energy: -341.592 where: short stacking energy: -132.802 Base-Backbone interact. energy: 0.060 local terms energy: -136.209224 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -18.738 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: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -466.337111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.337111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.337111 (E_RNA) where: Base-Base interactions energy: -319.809 where: short stacking energy: -127.475 Base-Backbone interact. energy: -0.379 local terms energy: -146.149058 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -385.836373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.836373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.836373 (E_RNA) where: Base-Base interactions energy: -255.699 where: short stacking energy: -111.074 Base-Backbone interact. energy: -1.976 local terms energy: -128.161494 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -382.281495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.281495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.281495 (E_RNA) where: Base-Base interactions energy: -255.553 where: short stacking energy: -104.081 Base-Backbone interact. energy: -0.756 local terms energy: -125.973043 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -24.590 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: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -325.739547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.739547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.739547 (E_RNA) where: Base-Base interactions energy: -210.612 where: short stacking energy: -90.215 Base-Backbone interact. energy: -1.624 local terms energy: -113.503260 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -271.588292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.588292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.588292 (E_RNA) where: Base-Base interactions energy: -171.576 where: short stacking energy: -73.979 Base-Backbone interact. energy: -0.413 local terms energy: -99.599439 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -246.613588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.613588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.613588 (E_RNA) where: Base-Base interactions energy: -138.955 where: short stacking energy: -63.677 Base-Backbone interact. energy: -0.196 local terms energy: -107.462619 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -4.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -157.533327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.533327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.533327 (E_RNA) where: Base-Base interactions energy: -79.432 where: short stacking energy: -42.746 Base-Backbone interact. energy: 1.154 local terms energy: -79.255937 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -10.821 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -526.045703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.045703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.045703 (E_RNA) where: Base-Base interactions energy: -367.883 where: short stacking energy: -152.409 Base-Backbone interact. energy: -0.094 local terms energy: -158.068417 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -46.904 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: 385 Temperature: 0.950000 Total energy: -476.834490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.834490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.834490 (E_RNA) where: Base-Base interactions energy: -345.028 where: short stacking energy: -131.568 Base-Backbone interact. energy: -0.221 local terms energy: -131.585327 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -23.705 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: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -483.121913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.121913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.121913 (E_RNA) where: Base-Base interactions energy: -347.538 where: short stacking energy: -135.531 Base-Backbone interact. energy: -0.620 local terms energy: -134.963957 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -460.612015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.612015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.612015 (E_RNA) where: Base-Base interactions energy: -318.302 where: short stacking energy: -117.058 Base-Backbone interact. energy: -1.079 local terms energy: -141.580395 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -376.830379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.830379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.830379 (E_RNA) where: Base-Base interactions energy: -243.153 where: short stacking energy: -104.411 Base-Backbone interact. energy: -0.572 local terms energy: -133.131510 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -317.956651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.956651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.956651 (E_RNA) where: Base-Base interactions energy: -202.481 where: short stacking energy: -89.690 Base-Backbone interact. energy: -0.085 local terms energy: -115.390747 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -335.047927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.047927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.047927 (E_RNA) where: Base-Base interactions energy: -220.389 where: short stacking energy: -85.569 Base-Backbone interact. energy: 0.039 local terms energy: -114.697385 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -272.439346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.439346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.439346 (E_RNA) where: Base-Base interactions energy: -158.185 where: short stacking energy: -77.998 Base-Backbone interact. energy: -0.857 local terms energy: -113.397822 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -16.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -213.026287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.026287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.026287 (E_RNA) where: Base-Base interactions energy: -111.703 where: short stacking energy: -60.123 Base-Backbone interact. energy: 0.344 local terms energy: -101.667470 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -8.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -134.927332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.927332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.927332 (E_RNA) where: Base-Base interactions energy: -55.452 where: short stacking energy: -44.365 Base-Backbone interact. energy: -0.547 local terms energy: -79.127867 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -4.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -528.672658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.672658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.672658 (E_RNA) where: Base-Base interactions energy: -366.876 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.001 local terms energy: -161.796283 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -488.864449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.864449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.864449 (E_RNA) where: Base-Base interactions energy: -342.352 where: short stacking energy: -128.159 Base-Backbone interact. energy: 3.855 local terms energy: -150.367282 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -469.521993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.521993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.521993 (E_RNA) where: Base-Base interactions energy: -334.298 where: short stacking energy: -131.439 Base-Backbone interact. energy: -0.181 local terms energy: -135.042300 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -466.730097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.730097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.730097 (E_RNA) where: Base-Base interactions energy: -328.364 where: short stacking energy: -133.473 Base-Backbone interact. energy: -1.950 local terms energy: -136.416109 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -328.690019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.690019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.690019 (E_RNA) where: Base-Base interactions energy: -209.084 where: short stacking energy: -103.069 Base-Backbone interact. energy: -0.750 local terms energy: -118.856364 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -368.728856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.728856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.728856 (E_RNA) where: Base-Base interactions energy: -233.445 where: short stacking energy: -103.044 Base-Backbone interact. energy: -0.677 local terms energy: -134.607651 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -25.147 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: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -327.283533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.283533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.283533 (E_RNA) where: Base-Base interactions energy: -210.560 where: short stacking energy: -89.966 Base-Backbone interact. energy: -0.649 local terms energy: -116.074397 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -291.441656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.441656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.441656 (E_RNA) where: Base-Base interactions energy: -179.698 where: short stacking energy: -82.979 Base-Backbone interact. energy: -1.822 local terms energy: -109.921397 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -227.559340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.559340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.559340 (E_RNA) where: Base-Base interactions energy: -138.444 where: short stacking energy: -59.109 Base-Backbone interact. energy: -0.284 local terms energy: -88.831343 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -20.342 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: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -124.555334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.555334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.555334 (E_RNA) where: Base-Base interactions energy: -46.670 where: short stacking energy: -45.124 Base-Backbone interact. energy: -0.447 local terms energy: -77.438416 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: 5.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -529.489901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.489901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.489901 (E_RNA) where: Base-Base interactions energy: -369.261 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.001 local terms energy: -160.390847 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -490.910069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.910069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.910069 (E_RNA) where: Base-Base interactions energy: -349.678 where: short stacking energy: -132.848 Base-Backbone interact. energy: 0.153 local terms energy: -141.384944 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -481.353831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.353831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.353831 (E_RNA) where: Base-Base interactions energy: -344.811 where: short stacking energy: -129.052 Base-Backbone interact. energy: -0.767 local terms energy: -135.775718 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -449.987618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.987618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.987618 (E_RNA) where: Base-Base interactions energy: -314.508 where: short stacking energy: -125.196 Base-Backbone interact. energy: -1.146 local terms energy: -134.332678 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -34.398 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: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -340.621239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.621239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.621239 (E_RNA) where: Base-Base interactions energy: -215.951 where: short stacking energy: -99.940 Base-Backbone interact. energy: 0.036 local terms energy: -124.988647 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -336.063516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.063516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.063516 (E_RNA) where: Base-Base interactions energy: -212.861 where: short stacking energy: -106.937 Base-Backbone interact. energy: -0.296 local terms energy: -122.906358 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -27.390 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: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -316.334684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.334684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.334684 (E_RNA) where: Base-Base interactions energy: -213.969 where: short stacking energy: -91.785 Base-Backbone interact. energy: -1.414 local terms energy: -100.951619 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -16.859 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: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -250.046575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.046575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.046575 (E_RNA) where: Base-Base interactions energy: -157.902 where: short stacking energy: -62.607 Base-Backbone interact. energy: -0.651 local terms energy: -92.389222 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -266.192954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.192954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.192954 (E_RNA) where: Base-Base interactions energy: -155.954 where: short stacking energy: -67.877 Base-Backbone interact. energy: -0.370 local terms energy: -110.337139 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -12.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -207.218309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.218309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.218309 (E_RNA) where: Base-Base interactions energy: -105.207 where: short stacking energy: -60.815 Base-Backbone interact. energy: -0.301 local terms energy: -101.710177 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -11.007 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: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -521.958254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.958254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.958254 (E_RNA) where: Base-Base interactions energy: -354.528 where: short stacking energy: -150.196 Base-Backbone interact. energy: -0.245 local terms energy: -167.185516 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -489.303514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.303514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.303514 (E_RNA) where: Base-Base interactions energy: -357.565 where: short stacking energy: -141.690 Base-Backbone interact. energy: 5.951 local terms energy: -137.690095 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -469.930223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.930223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.930223 (E_RNA) where: Base-Base interactions energy: -330.027 where: short stacking energy: -131.044 Base-Backbone interact. energy: -0.044 local terms energy: -139.858385 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -449.341959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.341959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.341959 (E_RNA) where: Base-Base interactions energy: -311.124 where: short stacking energy: -127.640 Base-Backbone interact. energy: -0.182 local terms energy: -138.036233 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -334.774723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.774723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.774723 (E_RNA) where: Base-Base interactions energy: -209.136 where: short stacking energy: -97.570 Base-Backbone interact. energy: -0.277 local terms energy: -125.362014 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -23.248 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: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -317.129113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.129113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.129113 (E_RNA) where: Base-Base interactions energy: -197.489 where: short stacking energy: -93.266 Base-Backbone interact. energy: -0.450 local terms energy: -119.189981 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -296.749883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.749883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.749883 (E_RNA) where: Base-Base interactions energy: -185.649 where: short stacking energy: -94.520 Base-Backbone interact. energy: -0.571 local terms energy: -110.529317 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -17.266 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: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -314.557017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.557017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.557017 (E_RNA) where: Base-Base interactions energy: -213.789 where: short stacking energy: -84.467 Base-Backbone interact. energy: -0.493 local terms energy: -100.274181 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -15.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -271.947309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.947309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.947309 (E_RNA) where: Base-Base interactions energy: -158.751 where: short stacking energy: -78.994 Base-Backbone interact. energy: -0.142 local terms energy: -113.965704 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -229.216533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.216533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.216533 (E_RNA) where: Base-Base interactions energy: -123.284 where: short stacking energy: -74.041 Base-Backbone interact. energy: -0.569 local terms energy: -105.363502 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -11.035 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: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -515.066730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.066730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.066730 (E_RNA) where: Base-Base interactions energy: -353.612 where: short stacking energy: -150.864 Base-Backbone interact. energy: 0.362 local terms energy: -161.817099 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -488.716956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.716956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.716956 (E_RNA) where: Base-Base interactions energy: -352.208 where: short stacking energy: -133.339 Base-Backbone interact. energy: -0.307 local terms energy: -136.201824 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -470.960494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.960494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.960494 (E_RNA) where: Base-Base interactions energy: -338.206 where: short stacking energy: -120.786 Base-Backbone interact. energy: 7.280 local terms energy: -140.035163 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -458.109256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.109256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.109256 (E_RNA) where: Base-Base interactions energy: -324.451 where: short stacking energy: -127.574 Base-Backbone interact. energy: -0.298 local terms energy: -133.360541 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -337.438323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.438323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.438323 (E_RNA) where: Base-Base interactions energy: -210.773 where: short stacking energy: -101.753 Base-Backbone interact. energy: 0.365 local terms energy: -127.030058 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -306.024870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.024870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.024870 (E_RNA) where: Base-Base interactions energy: -185.057 where: short stacking energy: -88.988 Base-Backbone interact. energy: -0.659 local terms energy: -120.309190 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -17.584 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: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -305.449395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.449395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.449395 (E_RNA) where: Base-Base interactions energy: -194.547 where: short stacking energy: -93.540 Base-Backbone interact. energy: -0.622 local terms energy: -110.280633 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -347.465255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.465255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.465255 (E_RNA) where: Base-Base interactions energy: -221.617 where: short stacking energy: -93.048 Base-Backbone interact. energy: -1.074 local terms energy: -124.774173 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -257.378792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.378792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.378792 (E_RNA) where: Base-Base interactions energy: -157.151 where: short stacking energy: -77.459 Base-Backbone interact. energy: -0.436 local terms energy: -99.791278 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -202.805481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.805481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.805481 (E_RNA) where: Base-Base interactions energy: -102.000 where: short stacking energy: -54.591 Base-Backbone interact. energy: 3.401 local terms energy: -104.206586 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -520.106885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.106885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.106885 (E_RNA) where: Base-Base interactions energy: -358.644 where: short stacking energy: -146.972 Base-Backbone interact. energy: -0.669 local terms energy: -160.793300 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -489.625071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.625071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.625071 (E_RNA) where: Base-Base interactions energy: -344.858 where: short stacking energy: -137.247 Base-Backbone interact. energy: -0.136 local terms energy: -144.631153 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -463.573745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.573745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.573745 (E_RNA) where: Base-Base interactions energy: -322.881 where: short stacking energy: -120.245 Base-Backbone interact. energy: 0.051 local terms energy: -140.743476 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -465.062227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.062227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.062227 (E_RNA) where: Base-Base interactions energy: -342.991 where: short stacking energy: -127.800 Base-Backbone interact. energy: 9.369 local terms energy: -131.812835 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -351.692521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.692521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.692521 (E_RNA) where: Base-Base interactions energy: -221.374 where: short stacking energy: -109.562 Base-Backbone interact. energy: -0.237 local terms energy: -130.081570 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -27.530 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: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -325.252679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.252679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.252679 (E_RNA) where: Base-Base interactions energy: -201.711 where: short stacking energy: -92.253 Base-Backbone interact. energy: 1.978 local terms energy: -125.519678 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -20.196 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: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -355.371687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.371687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.371687 (E_RNA) where: Base-Base interactions energy: -243.444 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.077 local terms energy: -113.393814 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -11.706 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: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -286.282773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.282773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.282773 (E_RNA) where: Base-Base interactions energy: -181.178 where: short stacking energy: -89.818 Base-Backbone interact. energy: -0.701 local terms energy: -104.622449 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -261.104656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.104656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.104656 (E_RNA) where: Base-Base interactions energy: -163.572 where: short stacking energy: -71.823 Base-Backbone interact. energy: -0.310 local terms energy: -97.222102 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -180.254613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.254613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.254613 (E_RNA) where: Base-Base interactions energy: -89.998 where: short stacking energy: -51.530 Base-Backbone interact. energy: -1.311 local terms energy: -88.945424 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -0.565 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: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -529.256325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.256325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.256325 (E_RNA) where: Base-Base interactions energy: -366.913 where: short stacking energy: -163.675 Base-Backbone interact. energy: -1.013 local terms energy: -161.331043 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -478.822098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.822098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.822098 (E_RNA) where: Base-Base interactions energy: -324.304 where: short stacking energy: -135.159 Base-Backbone interact. energy: 0.014 local terms energy: -154.531954 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -501.707260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.707260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.707260 (E_RNA) where: Base-Base interactions energy: -363.405 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.343 local terms energy: -137.959301 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -460.655541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.655541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.655541 (E_RNA) where: Base-Base interactions energy: -334.725 where: short stacking energy: -118.323 Base-Backbone interact. energy: 3.131 local terms energy: -130.030761 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -331.942401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.942401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.942401 (E_RNA) where: Base-Base interactions energy: -215.999 where: short stacking energy: -96.572 Base-Backbone interact. energy: -0.420 local terms energy: -115.523764 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -17.160 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: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -391.113297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.113297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.113297 (E_RNA) where: Base-Base interactions energy: -261.771 where: short stacking energy: -122.112 Base-Backbone interact. energy: -1.529 local terms energy: -127.813301 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -311.398889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.398889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.398889 (E_RNA) where: Base-Base interactions energy: -198.527 where: short stacking energy: -87.916 Base-Backbone interact. energy: -0.779 local terms energy: -112.092899 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -20.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -275.433542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.433542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.433542 (E_RNA) where: Base-Base interactions energy: -163.342 where: short stacking energy: -76.854 Base-Backbone interact. energy: -0.728 local terms energy: -111.363676 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -266.373036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.373036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.373036 (E_RNA) where: Base-Base interactions energy: -170.893 where: short stacking energy: -87.517 Base-Backbone interact. energy: 0.243 local terms energy: -95.723230 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -207.941014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.941014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.941014 (E_RNA) where: Base-Base interactions energy: -99.584 where: short stacking energy: -60.041 Base-Backbone interact. energy: -1.678 local terms energy: -106.679537 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -15.775 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -523.632920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.632920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.632920 (E_RNA) where: Base-Base interactions energy: -362.379 where: short stacking energy: -148.442 Base-Backbone interact. energy: -0.370 local terms energy: -160.883420 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.655 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: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -473.156441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.156441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.156441 (E_RNA) where: Base-Base interactions energy: -328.252 where: short stacking energy: -143.702 Base-Backbone interact. energy: 0.547 local terms energy: -145.451058 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -36.753 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -466.897735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.897735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.897735 (E_RNA) where: Base-Base interactions energy: -335.417 where: short stacking energy: -125.916 Base-Backbone interact. energy: 3.579 local terms energy: -135.060133 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -477.122879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.122879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.122879 (E_RNA) where: Base-Base interactions energy: -343.565 where: short stacking energy: -133.082 Base-Backbone interact. energy: -0.599 local terms energy: -132.959571 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -33.835 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: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -386.193940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.193940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.193940 (E_RNA) where: Base-Base interactions energy: -256.152 where: short stacking energy: -111.571 Base-Backbone interact. energy: -0.667 local terms energy: -129.375227 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -16.646 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: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -343.292737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.292737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.292737 (E_RNA) where: Base-Base interactions energy: -215.591 where: short stacking energy: -104.705 Base-Backbone interact. energy: 0.086 local terms energy: -127.788258 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -316.993160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.993160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.993160 (E_RNA) where: Base-Base interactions energy: -191.995 where: short stacking energy: -90.467 Base-Backbone interact. energy: 1.063 local terms energy: -126.060663 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -275.751609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.751609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.751609 (E_RNA) where: Base-Base interactions energy: -166.294 where: short stacking energy: -78.100 Base-Backbone interact. energy: -1.101 local terms energy: -108.356821 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -13.739 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: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -299.920853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.920853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.920853 (E_RNA) where: Base-Base interactions energy: -184.977 where: short stacking energy: -96.995 Base-Backbone interact. energy: 0.832 local terms energy: -116.690440 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -24.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -176.228362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.228362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.228362 (E_RNA) where: Base-Base interactions energy: -93.130 where: short stacking energy: -39.976 Base-Backbone interact. energy: -1.633 local terms energy: -81.465692 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: 3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -508.486820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.486820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.486820 (E_RNA) where: Base-Base interactions energy: -355.314 where: short stacking energy: -156.055 Base-Backbone interact. energy: -1.056 local terms energy: -152.116956 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -479.253848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.253848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.253848 (E_RNA) where: Base-Base interactions energy: -346.250 where: short stacking energy: -131.375 Base-Backbone interact. energy: 3.294 local terms energy: -136.298130 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -28.955 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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -472.511647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.511647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.511647 (E_RNA) where: Base-Base interactions energy: -328.255 where: short stacking energy: -133.925 Base-Backbone interact. energy: -1.900 local terms energy: -142.357242 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -35.866 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: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -476.101675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.101675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.101675 (E_RNA) where: Base-Base interactions energy: -335.589 where: short stacking energy: -138.260 Base-Backbone interact. energy: -1.258 local terms energy: -139.255139 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -397.930712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.930712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.930712 (E_RNA) where: Base-Base interactions energy: -269.419 where: short stacking energy: -105.257 Base-Backbone interact. energy: -0.303 local terms energy: -128.209647 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -318.077289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.077289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.077289 (E_RNA) where: Base-Base interactions energy: -208.497 where: short stacking energy: -104.458 Base-Backbone interact. energy: -0.348 local terms energy: -109.231615 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -21.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -361.138122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.138122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.138122 (E_RNA) where: Base-Base interactions energy: -243.910 where: short stacking energy: -103.519 Base-Backbone interact. energy: -0.253 local terms energy: -116.974637 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -18.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -297.610748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.610748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.610748 (E_RNA) where: Base-Base interactions energy: -181.177 where: short stacking energy: -88.844 Base-Backbone interact. energy: -0.219 local terms energy: -116.844216 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -268.845692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.845692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.845692 (E_RNA) where: Base-Base interactions energy: -163.482 where: short stacking energy: -74.125 Base-Backbone interact. energy: -0.068 local terms energy: -105.296026 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -212.796927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.796927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.796927 (E_RNA) where: Base-Base interactions energy: -117.365 where: short stacking energy: -53.839 Base-Backbone interact. energy: -0.314 local terms energy: -95.444653 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -515.838020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.838020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.838020 (E_RNA) where: Base-Base interactions energy: -357.892 where: short stacking energy: -149.438 Base-Backbone interact. energy: -0.750 local terms energy: -157.923893 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -479.771596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.771596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.771596 (E_RNA) where: Base-Base interactions energy: -340.285 where: short stacking energy: -129.874 Base-Backbone interact. energy: -0.886 local terms energy: -138.600878 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -17.266 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: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -479.530772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.530772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.530772 (E_RNA) where: Base-Base interactions energy: -336.583 where: short stacking energy: -124.501 Base-Backbone interact. energy: 0.097 local terms energy: -143.045018 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -35.154 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: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -450.219304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.219304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.219304 (E_RNA) where: Base-Base interactions energy: -304.918 where: short stacking energy: -121.396 Base-Backbone interact. energy: -0.854 local terms energy: -144.447699 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -397.560575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.560575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.560575 (E_RNA) where: Base-Base interactions energy: -262.787 where: short stacking energy: -120.620 Base-Backbone interact. energy: -0.364 local terms energy: -134.410144 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -322.210832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.210832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.210832 (E_RNA) where: Base-Base interactions energy: -201.031 where: short stacking energy: -101.565 Base-Backbone interact. energy: -1.064 local terms energy: -120.115594 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -23.778 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: 394 Temperature: 1.200000 Total energy: -363.583917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.583917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.583917 (E_RNA) where: Base-Base interactions energy: -253.665 where: short stacking energy: -96.456 Base-Backbone interact. energy: -0.572 local terms energy: -109.525092 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -282.058722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.058722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.058722 (E_RNA) where: Base-Base interactions energy: -173.820 where: short stacking energy: -78.597 Base-Backbone interact. energy: -0.365 local terms energy: -107.873792 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -11.475 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -270.430054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.430054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.430054 (E_RNA) where: Base-Base interactions energy: -187.106 where: short stacking energy: -86.250 Base-Backbone interact. energy: -2.905 local terms energy: -80.419357 where: bonds (distance) C4'-P energy: -9.794 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -8.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -216.993378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.993378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.993378 (E_RNA) where: Base-Base interactions energy: -135.098 where: short stacking energy: -63.027 Base-Backbone interact. energy: -0.588 local terms energy: -81.306984 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -526.302298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.302298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.302298 (E_RNA) where: Base-Base interactions energy: -370.440 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.484 local terms energy: -155.378314 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -491.619455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.619455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.619455 (E_RNA) where: Base-Base interactions energy: -342.676 where: short stacking energy: -123.617 Base-Backbone interact. energy: -0.823 local terms energy: -148.120958 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -479.318291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.318291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.318291 (E_RNA) where: Base-Base interactions energy: -341.446 where: short stacking energy: -135.446 Base-Backbone interact. energy: -0.518 local terms energy: -137.354836 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -454.534184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.534184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.534184 (E_RNA) where: Base-Base interactions energy: -328.698 where: short stacking energy: -135.567 Base-Backbone interact. energy: -0.460 local terms energy: -125.376779 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -394.471239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.471239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.471239 (E_RNA) where: Base-Base interactions energy: -257.391 where: short stacking energy: -118.602 Base-Backbone interact. energy: -0.436 local terms energy: -136.643650 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -403.416337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.416337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.416337 (E_RNA) where: Base-Base interactions energy: -279.455 where: short stacking energy: -121.730 Base-Backbone interact. energy: -0.464 local terms energy: -123.516981 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -295.950839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.950839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.950839 (E_RNA) where: Base-Base interactions energy: -192.453 where: short stacking energy: -93.199 Base-Backbone interact. energy: -0.883 local terms energy: -102.615096 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -304.929514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.929514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.929514 (E_RNA) where: Base-Base interactions energy: -175.296 where: short stacking energy: -98.162 Base-Backbone interact. energy: -0.720 local terms energy: -129.389869 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -290.536119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.536119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.536119 (E_RNA) where: Base-Base interactions energy: -178.712 where: short stacking energy: -94.847 Base-Backbone interact. energy: -1.139 local terms energy: -110.684843 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -18.901 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: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -207.147768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.147768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.147768 (E_RNA) where: Base-Base interactions energy: -111.938 where: short stacking energy: -49.615 Base-Backbone interact. energy: -2.180 local terms energy: -93.029887 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -519.579121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.579121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.579121 (E_RNA) where: Base-Base interactions energy: -360.001 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.744 local terms energy: -159.197877 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -496.164821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.164821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.164821 (E_RNA) where: Base-Base interactions energy: -358.212 where: short stacking energy: -140.949 Base-Backbone interact. energy: 0.666 local terms energy: -138.631461 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -471.414925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.414925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.414925 (E_RNA) where: Base-Base interactions energy: -337.780 where: short stacking energy: -133.431 Base-Backbone interact. energy: -0.423 local terms energy: -133.212150 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -446.565280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.565280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.565280 (E_RNA) where: Base-Base interactions energy: -321.670 where: short stacking energy: -135.468 Base-Backbone interact. energy: -1.036 local terms energy: -123.859707 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -31.778 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: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -428.594011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.594011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.594011 (E_RNA) where: Base-Base interactions energy: -289.984 where: short stacking energy: -112.134 Base-Backbone interact. energy: -1.143 local terms energy: -138.381492 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -339.155995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.155995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.155995 (E_RNA) where: Base-Base interactions energy: -209.080 where: short stacking energy: -108.616 Base-Backbone interact. energy: -0.113 local terms energy: -129.963086 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -30.226 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: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -294.527366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.527366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.527366 (E_RNA) where: Base-Base interactions energy: -181.409 where: short stacking energy: -81.538 Base-Backbone interact. energy: -1.774 local terms energy: -112.517268 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -310.496309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.496309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.496309 (E_RNA) where: Base-Base interactions energy: -222.284 where: short stacking energy: -94.110 Base-Backbone interact. energy: -0.519 local terms energy: -87.693477 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -11.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -254.895021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.895021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.895021 (E_RNA) where: Base-Base interactions energy: -156.979 where: short stacking energy: -78.158 Base-Backbone interact. energy: 0.209 local terms energy: -98.124727 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -18.974 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -208.471954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.471954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.471954 (E_RNA) where: Base-Base interactions energy: -118.441 where: short stacking energy: -75.237 Base-Backbone interact. energy: -0.871 local terms energy: -89.159898 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -522.147823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.147823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.147823 (E_RNA) where: Base-Base interactions energy: -359.975 where: short stacking energy: -150.295 Base-Backbone interact. energy: -0.017 local terms energy: -162.173992 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -483.250762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.250762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.250762 (E_RNA) where: Base-Base interactions energy: -344.073 where: short stacking energy: -128.501 Base-Backbone interact. energy: -0.214 local terms energy: -138.963983 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -503.241693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.241693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.241693 (E_RNA) where: Base-Base interactions energy: -355.265 where: short stacking energy: -137.536 Base-Backbone interact. energy: -1.114 local terms energy: -146.862676 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -457.293144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.293144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.293144 (E_RNA) where: Base-Base interactions energy: -320.411 where: short stacking energy: -131.231 Base-Backbone interact. energy: -0.510 local terms energy: -137.393727 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -425.726863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.726863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.726863 (E_RNA) where: Base-Base interactions energy: -307.895 where: short stacking energy: -114.678 Base-Backbone interact. energy: -0.416 local terms energy: -120.358359 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -22.386 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: 2.942 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -382.970414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.970414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.970414 (E_RNA) where: Base-Base interactions energy: -251.412 where: short stacking energy: -104.486 Base-Backbone interact. energy: -0.400 local terms energy: -131.267438 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -300.516706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.516706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.516706 (E_RNA) where: Base-Base interactions energy: -179.808 where: short stacking energy: -94.717 Base-Backbone interact. energy: -0.375 local terms energy: -120.726245 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -272.101050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.101050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.101050 (E_RNA) where: Base-Base interactions energy: -154.365 where: short stacking energy: -75.145 Base-Backbone interact. energy: -1.396 local terms energy: -116.339792 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -15.725 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: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -288.425704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.425704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.425704 (E_RNA) where: Base-Base interactions energy: -188.280 where: short stacking energy: -78.135 Base-Backbone interact. energy: -0.570 local terms energy: -99.575599 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -11.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -184.644165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.644165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.644165 (E_RNA) where: Base-Base interactions energy: -104.812 where: short stacking energy: -57.594 Base-Backbone interact. energy: 2.319 local terms energy: -82.419561 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -531.860160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.860160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.860160 (E_RNA) where: Base-Base interactions energy: -375.635 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.914 local terms energy: -156.505812 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -483.554538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.554538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.554538 (E_RNA) where: Base-Base interactions energy: -334.774 where: short stacking energy: -130.809 Base-Backbone interact. energy: -0.006 local terms energy: -148.774678 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -27.507 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: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -510.268943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.268943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.268943 (E_RNA) where: Base-Base interactions energy: -367.949 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.584 local terms energy: -141.956633 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -448.152379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.152379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.152379 (E_RNA) where: Base-Base interactions energy: -314.511 where: short stacking energy: -127.587 Base-Backbone interact. energy: 1.744 local terms energy: -135.555405 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -392.598358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.598358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.598358 (E_RNA) where: Base-Base interactions energy: -256.898 where: short stacking energy: -103.882 Base-Backbone interact. energy: 0.592 local terms energy: -136.292284 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -28.984 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: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -396.450721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.450721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.450721 (E_RNA) where: Base-Base interactions energy: -272.546 where: short stacking energy: -109.544 Base-Backbone interact. energy: 1.966 local terms energy: -125.870714 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -25.348 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: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -295.344543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.344543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.344543 (E_RNA) where: Base-Base interactions energy: -189.201 where: short stacking energy: -93.914 Base-Backbone interact. energy: -0.796 local terms energy: -106.973539 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -268.381920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.381920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.381920 (E_RNA) where: Base-Base interactions energy: -162.192 where: short stacking energy: -75.419 Base-Backbone interact. energy: 0.268 local terms energy: -106.575884 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -10.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -279.503712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.503712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.503712 (E_RNA) where: Base-Base interactions energy: -177.769 where: short stacking energy: -74.719 Base-Backbone interact. energy: 2.442 local terms energy: -104.176491 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -6.260 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: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -195.876129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.876129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.876129 (E_RNA) where: Base-Base interactions energy: -115.392 where: short stacking energy: -45.807 Base-Backbone interact. energy: -0.396 local terms energy: -80.088163 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -522.730399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.730399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.730399 (E_RNA) where: Base-Base interactions energy: -364.110 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.213 local terms energy: -158.406976 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -498.801634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.801634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.801634 (E_RNA) where: Base-Base interactions energy: -352.990 where: short stacking energy: -142.895 Base-Backbone interact. energy: -0.691 local terms energy: -145.120502 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -37.120 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: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -469.656689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.656689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.656689 (E_RNA) where: Base-Base interactions energy: -328.112 where: short stacking energy: -131.075 Base-Backbone interact. energy: -0.507 local terms energy: -141.037483 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -454.929795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.929795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.929795 (E_RNA) where: Base-Base interactions energy: -317.573 where: short stacking energy: -127.452 Base-Backbone interact. energy: -0.115 local terms energy: -137.241377 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -28.440 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: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -361.617252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.617252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.617252 (E_RNA) where: Base-Base interactions energy: -236.784 where: short stacking energy: -109.059 Base-Backbone interact. energy: -0.098 local terms energy: -124.735294 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -418.325154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.325154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.325154 (E_RNA) where: Base-Base interactions energy: -298.427 where: short stacking energy: -119.312 Base-Backbone interact. energy: 0.612 local terms energy: -120.509774 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -23.513 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -289.260782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.260782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.260782 (E_RNA) where: Base-Base interactions energy: -177.047 where: short stacking energy: -95.782 Base-Backbone interact. energy: -1.473 local terms energy: -110.740247 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -22.232 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: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -313.709843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.709843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.709843 (E_RNA) where: Base-Base interactions energy: -207.287 where: short stacking energy: -80.321 Base-Backbone interact. energy: -1.968 local terms energy: -104.454238 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -13.693 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -263.206177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.206177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.206177 (E_RNA) where: Base-Base interactions energy: -151.006 where: short stacking energy: -75.532 Base-Backbone interact. energy: 2.451 local terms energy: -114.651053 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -15.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -191.177896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.177896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.177896 (E_RNA) where: Base-Base interactions energy: -116.117 where: short stacking energy: -56.997 Base-Backbone interact. energy: -0.486 local terms energy: -74.575248 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -4.550 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: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -526.900554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.900554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.900554 (E_RNA) where: Base-Base interactions energy: -358.538 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.017 local terms energy: -168.345262 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -501.813054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.813054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.813054 (E_RNA) where: Base-Base interactions energy: -358.759 where: short stacking energy: -134.653 Base-Backbone interact. energy: -2.039 local terms energy: -141.015228 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -35.460 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: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -459.634925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.634925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.634925 (E_RNA) where: Base-Base interactions energy: -323.632 where: short stacking energy: -129.283 Base-Backbone interact. energy: 0.250 local terms energy: -136.436583 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -451.609930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.609930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.609930 (E_RNA) where: Base-Base interactions energy: -325.482 where: short stacking energy: -129.063 Base-Backbone interact. energy: -0.788 local terms energy: -125.340136 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -415.256388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.256388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.256388 (E_RNA) where: Base-Base interactions energy: -305.056 where: short stacking energy: -115.483 Base-Backbone interact. energy: -0.934 local terms energy: -109.266437 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -26.900 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: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -338.353527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.353527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.353527 (E_RNA) where: Base-Base interactions energy: -222.557 where: short stacking energy: -94.887 Base-Backbone interact. energy: -0.098 local terms energy: -115.698146 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -22.162 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: 400 Temperature: 1.200000 Total energy: -316.671744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.671744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.671744 (E_RNA) where: Base-Base interactions energy: -201.241 where: short stacking energy: -77.932 Base-Backbone interact. energy: -1.585 local terms energy: -113.845846 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -24.336 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -257.473062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.473062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.473062 (E_RNA) where: Base-Base interactions energy: -150.919 where: short stacking energy: -78.425 Base-Backbone interact. energy: -0.022 local terms energy: -106.532444 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -18.230 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: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -255.224171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.224171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.224171 (E_RNA) where: Base-Base interactions energy: -149.367 where: short stacking energy: -70.136 Base-Backbone interact. energy: -0.755 local terms energy: -105.102259 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -228.822447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.822447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.822447 (E_RNA) where: Base-Base interactions energy: -126.589 where: short stacking energy: -62.359 Base-Backbone interact. energy: -0.705 local terms energy: -102.008808 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -520.571285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.571285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.571285 (E_RNA) where: Base-Base interactions energy: -356.352 where: short stacking energy: -151.179 Base-Backbone interact. energy: -1.074 local terms energy: -163.267789 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -501.455646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.455646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.455646 (E_RNA) where: Base-Base interactions energy: -358.576 where: short stacking energy: -135.547 Base-Backbone interact. energy: 0.262 local terms energy: -143.141831 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -462.562110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.562110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.562110 (E_RNA) where: Base-Base interactions energy: -331.630 where: short stacking energy: -121.780 Base-Backbone interact. energy: -1.084 local terms energy: -129.863874 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -438.095306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.095306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.095306 (E_RNA) where: Base-Base interactions energy: -294.509 where: short stacking energy: -119.142 Base-Backbone interact. energy: 0.078 local terms energy: -143.664754 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -436.897956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.897956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.897956 (E_RNA) where: Base-Base interactions energy: -293.085 where: short stacking energy: -124.346 Base-Backbone interact. energy: -0.097 local terms energy: -143.716430 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -365.057155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.057155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.057155 (E_RNA) where: Base-Base interactions energy: -241.981 where: short stacking energy: -95.422 Base-Backbone interact. energy: -0.225 local terms energy: -122.851201 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -20.998 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: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -331.217562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.217562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.217562 (E_RNA) where: Base-Base interactions energy: -225.247 where: short stacking energy: -103.707 Base-Backbone interact. energy: -0.466 local terms energy: -105.504465 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -276.594410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.594410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.594410 (E_RNA) where: Base-Base interactions energy: -167.022 where: short stacking energy: -86.430 Base-Backbone interact. energy: -0.133 local terms energy: -111.012131 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -233.518949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.518949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.518949 (E_RNA) where: Base-Base interactions energy: -136.265 where: short stacking energy: -70.303 Base-Backbone interact. energy: 0.144 local terms energy: -97.398086 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -209.677022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.677022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.677022 (E_RNA) where: Base-Base interactions energy: -110.844 where: short stacking energy: -58.136 Base-Backbone interact. energy: 0.333 local terms energy: -99.166250 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -2.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -532.720713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.720713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.720713 (E_RNA) where: Base-Base interactions energy: -366.503 where: short stacking energy: -154.722 Base-Backbone interact. energy: 0.242 local terms energy: -166.576671 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -486.484153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.484153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.484153 (E_RNA) where: Base-Base interactions energy: -346.494 where: short stacking energy: -128.135 Base-Backbone interact. energy: -0.984 local terms energy: -139.729841 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -452.049833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.049833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.049833 (E_RNA) where: Base-Base interactions energy: -321.087 where: short stacking energy: -119.478 Base-Backbone interact. energy: -0.962 local terms energy: -130.000749 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -28.554 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: 402 Temperature: 1.050000 Total energy: -451.205005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.205005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.205005 (E_RNA) where: Base-Base interactions energy: -320.356 where: short stacking energy: -122.601 Base-Backbone interact. energy: -0.573 local terms energy: -130.276088 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -23.203 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: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -419.917273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.917273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.917273 (E_RNA) where: Base-Base interactions energy: -306.759 where: short stacking energy: -123.247 Base-Backbone interact. energy: -0.194 local terms energy: -112.964541 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -378.397868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.397868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.397868 (E_RNA) where: Base-Base interactions energy: -263.913 where: short stacking energy: -115.802 Base-Backbone interact. energy: 1.137 local terms energy: -115.621998 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -336.338375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.338375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.338375 (E_RNA) where: Base-Base interactions energy: -218.412 where: short stacking energy: -96.628 Base-Backbone interact. energy: 1.513 local terms energy: -119.439668 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -24.041 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: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -282.534860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.534860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.534860 (E_RNA) where: Base-Base interactions energy: -185.940 where: short stacking energy: -93.384 Base-Backbone interact. energy: -0.974 local terms energy: -96.112041 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -21.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -237.734882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.734882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.734882 (E_RNA) where: Base-Base interactions energy: -130.783 where: short stacking energy: -65.899 Base-Backbone interact. energy: 0.113 local terms energy: -107.065245 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -12.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -208.234740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.234740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.234740 (E_RNA) where: Base-Base interactions energy: -136.773 where: short stacking energy: -65.475 Base-Backbone interact. energy: 1.103 local terms energy: -72.565338 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -527.690692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.690692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.690692 (E_RNA) where: Base-Base interactions energy: -363.288 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.721 local terms energy: -163.681822 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -489.944347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.944347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.944347 (E_RNA) where: Base-Base interactions energy: -352.079 where: short stacking energy: -136.503 Base-Backbone interact. energy: 0.592 local terms energy: -138.456965 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -451.710941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.710941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.710941 (E_RNA) where: Base-Base interactions energy: -321.371 where: short stacking energy: -123.267 Base-Backbone interact. energy: -0.466 local terms energy: -129.903105 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -447.833459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.833459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.833459 (E_RNA) where: Base-Base interactions energy: -321.839 where: short stacking energy: -117.355 Base-Backbone interact. energy: -0.841 local terms energy: -125.153439 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -429.126526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.126526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.126526 (E_RNA) where: Base-Base interactions energy: -300.898 where: short stacking energy: -118.893 Base-Backbone interact. energy: -1.975 local terms energy: -126.254143 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -351.514200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.514200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.514200 (E_RNA) where: Base-Base interactions energy: -230.736 where: short stacking energy: -116.254 Base-Backbone interact. energy: -0.117 local terms energy: -122.243653 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -376.194503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.194503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.194503 (E_RNA) where: Base-Base interactions energy: -246.981 where: short stacking energy: -113.561 Base-Backbone interact. energy: -0.301 local terms energy: -128.913246 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -291.249859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.249859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.249859 (E_RNA) where: Base-Base interactions energy: -183.363 where: short stacking energy: -91.306 Base-Backbone interact. energy: 3.503 local terms energy: -111.389413 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -17.971 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: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -249.605563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.605563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.605563 (E_RNA) where: Base-Base interactions energy: -148.189 where: short stacking energy: -89.567 Base-Backbone interact. energy: -0.231 local terms energy: -101.185388 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -221.266914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.266914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.266914 (E_RNA) where: Base-Base interactions energy: -131.665 where: short stacking energy: -67.332 Base-Backbone interact. energy: -0.320 local terms energy: -91.494932 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -528.910087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.910087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.910087 (E_RNA) where: Base-Base interactions energy: -362.843 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.405 local terms energy: -165.662040 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -492.744228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.744228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.744228 (E_RNA) where: Base-Base interactions energy: -351.452 where: short stacking energy: -133.527 Base-Backbone interact. energy: -1.044 local terms energy: -140.248061 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -440.498139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.498139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.498139 (E_RNA) where: Base-Base interactions energy: -295.522 where: short stacking energy: -116.611 Base-Backbone interact. energy: -0.878 local terms energy: -144.557187 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -459.534877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.534877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.534877 (E_RNA) where: Base-Base interactions energy: -327.637 where: short stacking energy: -133.460 Base-Backbone interact. energy: -0.293 local terms energy: -131.604598 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -30.872 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: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -449.743163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.743163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.743163 (E_RNA) where: Base-Base interactions energy: -310.866 where: short stacking energy: -137.897 Base-Backbone interact. energy: -1.112 local terms energy: -139.604407 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -400.964323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.964323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.964323 (E_RNA) where: Base-Base interactions energy: -282.232 where: short stacking energy: -117.163 Base-Backbone interact. energy: -0.578 local terms energy: -118.154753 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -298.757765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.757765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.757765 (E_RNA) where: Base-Base interactions energy: -182.563 where: short stacking energy: -81.210 Base-Backbone interact. energy: -0.737 local terms energy: -115.457394 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -338.752467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.752467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.752467 (E_RNA) where: Base-Base interactions energy: -228.065 where: short stacking energy: -103.762 Base-Backbone interact. energy: -0.497 local terms energy: -110.190282 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -236.284066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.284066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.284066 (E_RNA) where: Base-Base interactions energy: -145.976 where: short stacking energy: -64.289 Base-Backbone interact. energy: -0.902 local terms energy: -89.416477 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -6.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -217.336573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.336573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.336573 (E_RNA) where: Base-Base interactions energy: -123.890 where: short stacking energy: -58.742 Base-Backbone interact. energy: 0.460 local terms energy: -93.906921 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -8.686 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: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -519.513036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.513036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.513036 (E_RNA) where: Base-Base interactions energy: -358.166 where: short stacking energy: -144.279 Base-Backbone interact. energy: -0.270 local terms energy: -162.112430 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -489.137094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.137094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.137094 (E_RNA) where: Base-Base interactions energy: -348.498 where: short stacking energy: -135.041 Base-Backbone interact. energy: -0.931 local terms energy: -139.708293 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -453.769360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.769360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.769360 (E_RNA) where: Base-Base interactions energy: -319.179 where: short stacking energy: -136.849 Base-Backbone interact. energy: -0.746 local terms energy: -133.844423 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -461.554424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.554424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.554424 (E_RNA) where: Base-Base interactions energy: -325.912 where: short stacking energy: -145.488 Base-Backbone interact. energy: -0.718 local terms energy: -134.924802 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -433.507543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.507543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.507543 (E_RNA) where: Base-Base interactions energy: -304.199 where: short stacking energy: -119.933 Base-Backbone interact. energy: -0.761 local terms energy: -128.547290 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -18.841 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: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -387.629618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.629618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.629618 (E_RNA) where: Base-Base interactions energy: -260.578 where: short stacking energy: -103.395 Base-Backbone interact. energy: 0.275 local terms energy: -127.325955 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -285.270406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.270406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.270406 (E_RNA) where: Base-Base interactions energy: -174.850 where: short stacking energy: -81.420 Base-Backbone interact. energy: -0.872 local terms energy: -109.577446 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -324.217574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.217574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.217574 (E_RNA) where: Base-Base interactions energy: -212.311 where: short stacking energy: -96.843 Base-Backbone interact. energy: -0.422 local terms energy: -111.484541 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -24.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -259.647293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.647293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.647293 (E_RNA) where: Base-Base interactions energy: -142.289 where: short stacking energy: -77.109 Base-Backbone interact. energy: -0.538 local terms energy: -116.820781 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -236.233037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.233037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.233037 (E_RNA) where: Base-Base interactions energy: -129.748 where: short stacking energy: -68.522 Base-Backbone interact. energy: -0.206 local terms energy: -106.575651 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -10.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -523.835722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.835722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.835722 (E_RNA) where: Base-Base interactions energy: -361.648 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.261 local terms energy: -162.290378 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -505.524866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.524866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.524866 (E_RNA) where: Base-Base interactions energy: -363.587 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.283 local terms energy: -142.426985 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -447.197694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.197694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.197694 (E_RNA) where: Base-Base interactions energy: -308.914 where: short stacking energy: -127.436 Base-Backbone interact. energy: -0.658 local terms energy: -137.625650 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -32.463 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -451.470873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.470873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.470873 (E_RNA) where: Base-Base interactions energy: -316.686 where: short stacking energy: -133.676 Base-Backbone interact. energy: -0.396 local terms energy: -134.388790 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -424.025761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.025761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.025761 (E_RNA) where: Base-Base interactions energy: -296.693 where: short stacking energy: -129.823 Base-Backbone interact. energy: 0.132 local terms energy: -127.464686 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -391.050741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.050741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.050741 (E_RNA) where: Base-Base interactions energy: -266.160 where: short stacking energy: -111.061 Base-Backbone interact. energy: 0.245 local terms energy: -125.134968 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -373.634108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.634108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.634108 (E_RNA) where: Base-Base interactions energy: -246.478 where: short stacking energy: -93.554 Base-Backbone interact. energy: -0.760 local terms energy: -126.396174 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -272.514332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.514332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.514332 (E_RNA) where: Base-Base interactions energy: -172.004 where: short stacking energy: -81.417 Base-Backbone interact. energy: 0.095 local terms energy: -100.650335 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -259.103117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.103117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.103117 (E_RNA) where: Base-Base interactions energy: -157.935 where: short stacking energy: -75.351 Base-Backbone interact. energy: -0.186 local terms energy: -100.982782 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -230.470239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.470239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.470239 (E_RNA) where: Base-Base interactions energy: -140.045 where: short stacking energy: -62.581 Base-Backbone interact. energy: -1.218 local terms energy: -89.207477 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -515.037238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.037238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.037238 (E_RNA) where: Base-Base interactions energy: -346.535 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.889 local terms energy: -167.613448 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -500.573890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.573890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.573890 (E_RNA) where: Base-Base interactions energy: -354.121 where: short stacking energy: -140.207 Base-Backbone interact. energy: 0.664 local terms energy: -147.116683 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -446.385945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.385945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.385945 (E_RNA) where: Base-Base interactions energy: -317.048 where: short stacking energy: -136.522 Base-Backbone interact. energy: -1.287 local terms energy: -128.050878 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -35.018 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: 407 Temperature: 1.050000 Total energy: -437.371326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.371326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.371326 (E_RNA) where: Base-Base interactions energy: -305.637 where: short stacking energy: -123.227 Base-Backbone interact. energy: -0.537 local terms energy: -131.197357 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -28.098 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: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -424.872192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.872192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.872192 (E_RNA) where: Base-Base interactions energy: -297.134 where: short stacking energy: -110.988 Base-Backbone interact. energy: -0.333 local terms energy: -127.405386 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -25.693 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: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -378.845752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.845752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.845752 (E_RNA) where: Base-Base interactions energy: -249.578 where: short stacking energy: -110.072 Base-Backbone interact. energy: 0.213 local terms energy: -129.480279 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -369.659525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.659525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.659525 (E_RNA) where: Base-Base interactions energy: -276.884 where: short stacking energy: -115.670 Base-Backbone interact. energy: 0.403 local terms energy: -93.177750 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -10.391 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: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -267.208840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.208840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.208840 (E_RNA) where: Base-Base interactions energy: -162.115 where: short stacking energy: -88.433 Base-Backbone interact. energy: -0.178 local terms energy: -104.915318 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -209.982935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.982935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.982935 (E_RNA) where: Base-Base interactions energy: -118.492 where: short stacking energy: -69.557 Base-Backbone interact. energy: -0.271 local terms energy: -92.324440 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -3.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -234.226281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.226281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.226281 (E_RNA) where: Base-Base interactions energy: -142.202 where: short stacking energy: -64.915 Base-Backbone interact. energy: 0.447 local terms energy: -93.004481 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -500.090879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.090879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.090879 (E_RNA) where: Base-Base interactions energy: -359.121 where: short stacking energy: -134.720 Base-Backbone interact. energy: -0.432 local terms energy: -140.538239 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -32.469 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -529.137727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.137727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.137727 (E_RNA) where: Base-Base interactions energy: -364.331 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.887 local terms energy: -163.919532 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -455.007999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.007999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.007999 (E_RNA) where: Base-Base interactions energy: -317.235 where: short stacking energy: -130.972 Base-Backbone interact. energy: -1.261 local terms energy: -136.511551 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -464.261215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.261215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.261215 (E_RNA) where: Base-Base interactions energy: -314.965 where: short stacking energy: -138.607 Base-Backbone interact. energy: 0.525 local terms energy: -149.820547 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -38.936 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: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -418.889972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.889972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.889972 (E_RNA) where: Base-Base interactions energy: -300.800 where: short stacking energy: -123.427 Base-Backbone interact. energy: 1.950 local terms energy: -120.039945 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -365.771845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.771845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.771845 (E_RNA) where: Base-Base interactions energy: -254.520 where: short stacking energy: -107.183 Base-Backbone interact. energy: -0.163 local terms energy: -111.088748 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -21.662 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: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -388.292171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.292171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.292171 (E_RNA) where: Base-Base interactions energy: -267.641 where: short stacking energy: -104.607 Base-Backbone interact. energy: -0.347 local terms energy: -120.304422 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -274.018581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.018581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.018581 (E_RNA) where: Base-Base interactions energy: -162.488 where: short stacking energy: -83.304 Base-Backbone interact. energy: -0.579 local terms energy: -110.951432 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -236.495839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.495839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.495839 (E_RNA) where: Base-Base interactions energy: -136.938 where: short stacking energy: -61.360 Base-Backbone interact. energy: -0.463 local terms energy: -99.094736 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -213.097128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.097128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.097128 (E_RNA) where: Base-Base interactions energy: -112.676 where: short stacking energy: -62.490 Base-Backbone interact. energy: -0.470 local terms energy: -99.951986 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -9.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -497.584285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.584285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.584285 (E_RNA) where: Base-Base interactions energy: -350.063 where: short stacking energy: -135.451 Base-Backbone interact. energy: -1.868 local terms energy: -145.653388 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -531.878911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.878911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.878911 (E_RNA) where: Base-Base interactions energy: -371.432 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.001 local terms energy: -160.445403 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -454.549805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.549805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.549805 (E_RNA) where: Base-Base interactions energy: -323.607 where: short stacking energy: -123.888 Base-Backbone interact. energy: -0.116 local terms energy: -130.826299 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -25.465 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: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -450.275622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.275622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.275622 (E_RNA) where: Base-Base interactions energy: -318.941 where: short stacking energy: -123.585 Base-Backbone interact. energy: -0.173 local terms energy: -132.272508 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -445.557313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.557313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.557313 (E_RNA) where: Base-Base interactions energy: -310.930 where: short stacking energy: -136.688 Base-Backbone interact. energy: 0.794 local terms energy: -135.421776 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -380.391245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.391245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.391245 (E_RNA) where: Base-Base interactions energy: -248.194 where: short stacking energy: -109.813 Base-Backbone interact. energy: -0.318 local terms energy: -131.878441 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -29.804 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: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -401.167902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.167902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.167902 (E_RNA) where: Base-Base interactions energy: -270.205 where: short stacking energy: -107.600 Base-Backbone interact. energy: 0.508 local terms energy: -131.471452 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -21.774 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: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -255.234024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.234024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.234024 (E_RNA) where: Base-Base interactions energy: -156.420 where: short stacking energy: -70.869 Base-Backbone interact. energy: -0.190 local terms energy: -99.467678 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -303.840159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.840159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.840159 (E_RNA) where: Base-Base interactions energy: -180.045 where: short stacking energy: -95.356 Base-Backbone interact. energy: -0.735 local terms energy: -123.060121 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -15.639 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: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -231.740927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.740927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.740927 (E_RNA) where: Base-Base interactions energy: -137.187 where: short stacking energy: -69.043 Base-Backbone interact. energy: -0.817 local terms energy: -93.736721 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -12.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -523.933877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.933877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.933877 (E_RNA) where: Base-Base interactions energy: -359.997 where: short stacking energy: -147.291 Base-Backbone interact. energy: -0.427 local terms energy: -163.510102 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -500.902918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.902918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.902918 (E_RNA) where: Base-Base interactions energy: -360.466 where: short stacking energy: -138.369 Base-Backbone interact. energy: 0.179 local terms energy: -140.615740 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -33.119 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: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -456.175374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.175374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.175374 (E_RNA) where: Base-Base interactions energy: -300.117 where: short stacking energy: -130.454 Base-Backbone interact. energy: -0.866 local terms energy: -157.630160 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -452.062287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.062287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.062287 (E_RNA) where: Base-Base interactions energy: -317.767 where: short stacking energy: -116.482 Base-Backbone interact. energy: -0.865 local terms energy: -133.430026 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -24.797 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: 410 Temperature: 1.100000 Total energy: -442.716994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.716994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.716994 (E_RNA) where: Base-Base interactions energy: -308.040 where: short stacking energy: -125.538 Base-Backbone interact. energy: -0.624 local terms energy: -134.053043 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -349.692276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.692276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.692276 (E_RNA) where: Base-Base interactions energy: -225.039 where: short stacking energy: -90.403 Base-Backbone interact. energy: 0.214 local terms energy: -124.867707 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -19.965 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: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -367.461630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.461630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.461630 (E_RNA) where: Base-Base interactions energy: -251.703 where: short stacking energy: -93.358 Base-Backbone interact. energy: 0.367 local terms energy: -116.125228 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -279.296360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.296360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.296360 (E_RNA) where: Base-Base interactions energy: -169.524 where: short stacking energy: -97.462 Base-Backbone interact. energy: -0.113 local terms energy: -109.658520 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -24.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -269.204664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.204664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.204664 (E_RNA) where: Base-Base interactions energy: -154.343 where: short stacking energy: -83.871 Base-Backbone interact. energy: -0.264 local terms energy: -114.597039 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -209.630226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.630226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.630226 (E_RNA) where: Base-Base interactions energy: -109.531 where: short stacking energy: -53.049 Base-Backbone interact. energy: -0.375 local terms energy: -99.723645 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -523.328943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.328943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.328943 (E_RNA) where: Base-Base interactions energy: -359.736 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.005 local terms energy: -164.874410 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -491.303577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.303577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.303577 (E_RNA) where: Base-Base interactions energy: -347.894 where: short stacking energy: -132.178 Base-Backbone interact. energy: -0.160 local terms energy: -143.250228 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -458.090230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.090230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.090230 (E_RNA) where: Base-Base interactions energy: -319.481 where: short stacking energy: -127.121 Base-Backbone interact. energy: -0.807 local terms energy: -137.801476 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -33.044 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: 411 Temperature: 1.050000 Total energy: -447.778151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.778151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.778151 (E_RNA) where: Base-Base interactions energy: -309.978 where: short stacking energy: -132.031 Base-Backbone interact. energy: -0.532 local terms energy: -137.267637 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -432.329572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.329572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.329572 (E_RNA) where: Base-Base interactions energy: -291.217 where: short stacking energy: -121.389 Base-Backbone interact. energy: -0.542 local terms energy: -141.538375 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -420.535207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.535207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.535207 (E_RNA) where: Base-Base interactions energy: -294.786 where: short stacking energy: -118.839 Base-Backbone interact. energy: -0.399 local terms energy: -125.350558 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -357.384309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.384309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.384309 (E_RNA) where: Base-Base interactions energy: -240.955 where: short stacking energy: -94.300 Base-Backbone interact. energy: -0.264 local terms energy: -116.165264 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -264.742270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.742270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.742270 (E_RNA) where: Base-Base interactions energy: -154.445 where: short stacking energy: -81.029 Base-Backbone interact. energy: -1.800 local terms energy: -108.497475 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -14.025 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: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -255.302303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.302303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.302303 (E_RNA) where: Base-Base interactions energy: -155.463 where: short stacking energy: -72.362 Base-Backbone interact. energy: -0.041 local terms energy: -99.798726 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -14.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -215.465247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.465247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.465247 (E_RNA) where: Base-Base interactions energy: -116.722 where: short stacking energy: -60.228 Base-Backbone interact. energy: 0.069 local terms energy: -100.774859 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -497.748177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.748177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.748177 (E_RNA) where: Base-Base interactions energy: -356.688 where: short stacking energy: -133.329 Base-Backbone interact. energy: -0.642 local terms energy: -140.418050 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -30.288 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: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -522.098892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.098892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.098892 (E_RNA) where: Base-Base interactions energy: -359.923 where: short stacking energy: -149.477 Base-Backbone interact. energy: -0.003 local terms energy: -162.417864 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -455.770922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.770922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.770922 (E_RNA) where: Base-Base interactions energy: -315.488 where: short stacking energy: -124.501 Base-Backbone interact. energy: -0.763 local terms energy: -139.520847 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -454.257330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.257330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.257330 (E_RNA) where: Base-Base interactions energy: -312.243 where: short stacking energy: -129.060 Base-Backbone interact. energy: 0.119 local terms energy: -142.133574 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -35.115 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: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -433.102511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.102511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.102511 (E_RNA) where: Base-Base interactions energy: -315.048 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.913 local terms energy: -117.141444 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -20.622 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: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -390.971092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.971092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.971092 (E_RNA) where: Base-Base interactions energy: -277.959 where: short stacking energy: -108.349 Base-Backbone interact. energy: -0.726 local terms energy: -112.286795 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -353.679388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.679388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.679388 (E_RNA) where: Base-Base interactions energy: -235.258 where: short stacking energy: -100.205 Base-Backbone interact. energy: 0.198 local terms energy: -120.922076 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -258.482851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.482851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.482851 (E_RNA) where: Base-Base interactions energy: -152.850 where: short stacking energy: -67.849 Base-Backbone interact. energy: -0.333 local terms energy: -105.299381 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -13.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -234.587324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.587324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.587324 (E_RNA) where: Base-Base interactions energy: -130.706 where: short stacking energy: -48.459 Base-Backbone interact. energy: 0.975 local terms energy: -104.856246 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -217.184308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.184308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.184308 (E_RNA) where: Base-Base interactions energy: -131.690 where: short stacking energy: -58.284 Base-Backbone interact. energy: -0.703 local terms energy: -84.791278 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -498.739767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.739767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.739767 (E_RNA) where: Base-Base interactions energy: -357.658 where: short stacking energy: -143.277 Base-Backbone interact. energy: -0.491 local terms energy: -140.589964 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -31.569 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -510.873096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.873096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.873096 (E_RNA) where: Base-Base interactions energy: -362.811 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.159 local terms energy: -147.902819 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -448.128490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.128490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.128490 (E_RNA) where: Base-Base interactions energy: -320.604 where: short stacking energy: -128.648 Base-Backbone interact. energy: 0.083 local terms energy: -127.606858 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -472.059353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.059353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.059353 (E_RNA) where: Base-Base interactions energy: -346.033 where: short stacking energy: -122.977 Base-Backbone interact. energy: -0.476 local terms energy: -125.550528 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -28.261 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: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -420.148421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.148421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.148421 (E_RNA) where: Base-Base interactions energy: -288.688 where: short stacking energy: -115.093 Base-Backbone interact. energy: -1.578 local terms energy: -129.882368 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -29.423 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: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -395.649069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.649069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.649069 (E_RNA) where: Base-Base interactions energy: -276.820 where: short stacking energy: -115.271 Base-Backbone interact. energy: -1.247 local terms energy: -117.582273 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -354.049069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.049069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.049069 (E_RNA) where: Base-Base interactions energy: -233.454 where: short stacking energy: -96.041 Base-Backbone interact. energy: -0.782 local terms energy: -119.813187 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -25.097 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: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -265.379043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.379043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.379043 (E_RNA) where: Base-Base interactions energy: -160.161 where: short stacking energy: -75.716 Base-Backbone interact. energy: -0.830 local terms energy: -104.387899 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -12.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -272.989642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.989642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.989642 (E_RNA) where: Base-Base interactions energy: -166.416 where: short stacking energy: -82.942 Base-Backbone interact. energy: -0.163 local terms energy: -106.410589 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -17.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -195.440493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.440493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.440493 (E_RNA) where: Base-Base interactions energy: -119.909 where: short stacking energy: -53.531 Base-Backbone interact. energy: -0.225 local terms energy: -75.306561 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -513.423351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.423351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.423351 (E_RNA) where: Base-Base interactions energy: -354.980 where: short stacking energy: -148.533 Base-Backbone interact. energy: -1.756 local terms energy: -156.687562 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -43.743 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: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -491.120692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.120692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.120692 (E_RNA) where: Base-Base interactions energy: -341.045 where: short stacking energy: -131.598 Base-Backbone interact. energy: -0.356 local terms energy: -149.719736 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -471.757425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.757425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.757425 (E_RNA) where: Base-Base interactions energy: -327.018 where: short stacking energy: -131.580 Base-Backbone interact. energy: -0.695 local terms energy: -144.044433 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -35.158 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: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -419.938626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.938626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.938626 (E_RNA) where: Base-Base interactions energy: -296.461 where: short stacking energy: -109.369 Base-Backbone interact. energy: -0.861 local terms energy: -122.616115 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -433.859640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.859640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.859640 (E_RNA) where: Base-Base interactions energy: -298.313 where: short stacking energy: -122.236 Base-Backbone interact. energy: -0.104 local terms energy: -135.442805 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -407.355550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.355550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.355550 (E_RNA) where: Base-Base interactions energy: -289.908 where: short stacking energy: -110.189 Base-Backbone interact. energy: -0.869 local terms energy: -116.578560 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -23.754 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: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -346.022268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.022268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.022268 (E_RNA) where: Base-Base interactions energy: -227.389 where: short stacking energy: -96.183 Base-Backbone interact. energy: -0.377 local terms energy: -118.256190 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -263.039443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.039443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.039443 (E_RNA) where: Base-Base interactions energy: -167.473 where: short stacking energy: -73.586 Base-Backbone interact. energy: 1.013 local terms energy: -96.578785 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -10.092 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: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -266.644607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.644607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.644607 (E_RNA) where: Base-Base interactions energy: -163.221 where: short stacking energy: -84.340 Base-Backbone interact. energy: 3.163 local terms energy: -106.586313 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -12.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -186.701256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.701256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.701256 (E_RNA) where: Base-Base interactions energy: -92.447 where: short stacking energy: -38.068 Base-Backbone interact. energy: -0.502 local terms energy: -93.751734 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: 2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -517.534775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.534775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.534775 (E_RNA) where: Base-Base interactions energy: -357.061 where: short stacking energy: -149.130 Base-Backbone interact. energy: 0.041 local terms energy: -160.514936 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -487.707705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.707705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.707705 (E_RNA) where: Base-Base interactions energy: -342.463 where: short stacking energy: -132.790 Base-Backbone interact. energy: -2.041 local terms energy: -143.203146 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -31.337 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: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -479.263257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.263257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.263257 (E_RNA) where: Base-Base interactions energy: -341.994 where: short stacking energy: -122.976 Base-Backbone interact. energy: -0.253 local terms energy: -137.016239 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -30.303 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: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -453.033185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.033185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.033185 (E_RNA) where: Base-Base interactions energy: -319.247 where: short stacking energy: -129.559 Base-Backbone interact. energy: -0.598 local terms energy: -133.188507 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -396.292465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.292465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.292465 (E_RNA) where: Base-Base interactions energy: -271.952 where: short stacking energy: -120.496 Base-Backbone interact. energy: -1.028 local terms energy: -123.312933 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -28.538 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: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -402.508730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.508730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.508730 (E_RNA) where: Base-Base interactions energy: -271.888 where: short stacking energy: -106.625 Base-Backbone interact. energy: -1.640 local terms energy: -128.981281 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -26.983 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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -348.718513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.718513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.718513 (E_RNA) where: Base-Base interactions energy: -232.708 where: short stacking energy: -95.293 Base-Backbone interact. energy: -0.712 local terms energy: -115.298990 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -280.638765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.638765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.638765 (E_RNA) where: Base-Base interactions energy: -163.431 where: short stacking energy: -82.207 Base-Backbone interact. energy: -0.801 local terms energy: -117.012760 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -258.608153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.608153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.608153 (E_RNA) where: Base-Base interactions energy: -165.651 where: short stacking energy: -81.897 Base-Backbone interact. energy: -0.190 local terms energy: -92.766945 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -196.277104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.277104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.277104 (E_RNA) where: Base-Base interactions energy: -107.416 where: short stacking energy: -54.214 Base-Backbone interact. energy: -1.476 local terms energy: -87.445308 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -9.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -518.161650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.161650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.161650 (E_RNA) where: Base-Base interactions energy: -353.959 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.603 local terms energy: -164.463331 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -493.464941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.464941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.464941 (E_RNA) where: Base-Base interactions energy: -356.773 where: short stacking energy: -131.813 Base-Backbone interact. energy: -1.577 local terms energy: -135.837053 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -488.460250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.460250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.460250 (E_RNA) where: Base-Base interactions energy: -346.286 where: short stacking energy: -132.870 Base-Backbone interact. energy: 0.628 local terms energy: -142.801923 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -452.446859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.446859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.446859 (E_RNA) where: Base-Base interactions energy: -314.547 where: short stacking energy: -133.496 Base-Backbone interact. energy: -0.706 local terms energy: -137.193131 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -29.470 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: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -423.040667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.040667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.040667 (E_RNA) where: Base-Base interactions energy: -308.367 where: short stacking energy: -123.130 Base-Backbone interact. energy: 4.800 local terms energy: -119.474204 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -27.787 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: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -401.772186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.772186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.772186 (E_RNA) where: Base-Base interactions energy: -268.825 where: short stacking energy: -111.427 Base-Backbone interact. energy: -0.904 local terms energy: -132.219936 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -334.815365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.815365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.815365 (E_RNA) where: Base-Base interactions energy: -217.295 where: short stacking energy: -106.310 Base-Backbone interact. energy: -0.418 local terms energy: -117.102315 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -25.270 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: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -257.592537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.592537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.592537 (E_RNA) where: Base-Base interactions energy: -144.427 where: short stacking energy: -81.651 Base-Backbone interact. energy: -0.460 local terms energy: -112.705482 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -15.370 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: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -273.097378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.097378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.097378 (E_RNA) where: Base-Base interactions energy: -165.283 where: short stacking energy: -66.193 Base-Backbone interact. energy: -1.603 local terms energy: -106.210991 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -9.133 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: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -209.829681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.829681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.829681 (E_RNA) where: Base-Base interactions energy: -120.024 where: short stacking energy: -66.642 Base-Backbone interact. energy: 0.343 local terms energy: -93.702182 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -533.850948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.850948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.850948 (E_RNA) where: Base-Base interactions energy: -368.699 where: short stacking energy: -147.344 Base-Backbone interact. energy: -0.821 local terms energy: -164.330673 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -494.399397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.399397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.399397 (E_RNA) where: Base-Base interactions energy: -340.418 where: short stacking energy: -133.308 Base-Backbone interact. energy: -0.304 local terms energy: -153.748477 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -486.585050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.585050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.585050 (E_RNA) where: Base-Base interactions energy: -355.974 where: short stacking energy: -134.192 Base-Backbone interact. energy: 0.130 local terms energy: -130.741485 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -447.276781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.276781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.276781 (E_RNA) where: Base-Base interactions energy: -315.245 where: short stacking energy: -126.291 Base-Backbone interact. energy: -0.184 local terms energy: -131.847886 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -32.424 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: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -434.771748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.771748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.771748 (E_RNA) where: Base-Base interactions energy: -301.778 where: short stacking energy: -127.596 Base-Backbone interact. energy: 1.102 local terms energy: -134.095075 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -332.827433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.827433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.827433 (E_RNA) where: Base-Base interactions energy: -217.163 where: short stacking energy: -91.430 Base-Backbone interact. energy: -0.405 local terms energy: -115.259651 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -20.270 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: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -393.242694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.242694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.242694 (E_RNA) where: Base-Base interactions energy: -271.854 where: short stacking energy: -119.704 Base-Backbone interact. energy: -0.260 local terms energy: -121.128782 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -29.438 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: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -264.274663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.274663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.274663 (E_RNA) where: Base-Base interactions energy: -161.694 where: short stacking energy: -77.177 Base-Backbone interact. energy: -0.500 local terms energy: -102.080726 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -8.471 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: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -266.491520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.491520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.491520 (E_RNA) where: Base-Base interactions energy: -160.246 where: short stacking energy: -86.494 Base-Backbone interact. energy: 0.973 local terms energy: -108.986334 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -202.487383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.487383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.487383 (E_RNA) where: Base-Base interactions energy: -116.028 where: short stacking energy: -46.907 Base-Backbone interact. energy: -1.915 local terms energy: -84.544953 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -4.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -503.516341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.516341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.516341 (E_RNA) where: Base-Base interactions energy: -354.837 where: short stacking energy: -136.860 Base-Backbone interact. energy: 1.339 local terms energy: -150.018913 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -38.394 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -520.464279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.464279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.464279 (E_RNA) where: Base-Base interactions energy: -354.843 where: short stacking energy: -146.227 Base-Backbone interact. energy: -0.949 local terms energy: -164.672070 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -487.306938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.306938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.306938 (E_RNA) where: Base-Base interactions energy: -353.012 where: short stacking energy: -137.954 Base-Backbone interact. energy: -1.268 local terms energy: -133.027075 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -446.330458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.330458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.330458 (E_RNA) where: Base-Base interactions energy: -303.443 where: short stacking energy: -131.253 Base-Backbone interact. energy: -0.455 local terms energy: -142.432833 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -425.354152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.354152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.354152 (E_RNA) where: Base-Base interactions energy: -300.787 where: short stacking energy: -127.798 Base-Backbone interact. energy: 5.152 local terms energy: -129.719449 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -11.244 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: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -302.794636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.794636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.794636 (E_RNA) where: Base-Base interactions energy: -178.897 where: short stacking energy: -87.789 Base-Backbone interact. energy: -1.361 local terms energy: -122.536968 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -383.817959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.817959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.817959 (E_RNA) where: Base-Base interactions energy: -253.573 where: short stacking energy: -124.774 Base-Backbone interact. energy: -0.449 local terms energy: -129.843547 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -288.571552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.571552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.571552 (E_RNA) where: Base-Base interactions energy: -177.113 where: short stacking energy: -82.337 Base-Backbone interact. energy: -1.979 local terms energy: -109.479241 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -254.050892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.050892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.050892 (E_RNA) where: Base-Base interactions energy: -150.615 where: short stacking energy: -71.985 Base-Backbone interact. energy: -0.419 local terms energy: -103.016566 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -8.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -205.862190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.862190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.862190 (E_RNA) where: Base-Base interactions energy: -109.911 where: short stacking energy: -53.709 Base-Backbone interact. energy: -0.524 local terms energy: -95.426997 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -2.873 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: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -493.135956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.135956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.135956 (E_RNA) where: Base-Base interactions energy: -344.215 where: short stacking energy: -144.087 Base-Backbone interact. energy: -0.623 local terms energy: -148.297429 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -39.029 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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -517.343909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.343909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.343909 (E_RNA) where: Base-Base interactions energy: -364.382 where: short stacking energy: -149.568 Base-Backbone interact. energy: 0.088 local terms energy: -153.050419 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -495.284565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.284565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.284565 (E_RNA) where: Base-Base interactions energy: -351.198 where: short stacking energy: -135.196 Base-Backbone interact. energy: -0.574 local terms energy: -144.131939 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -441.130769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.130769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.130769 (E_RNA) where: Base-Base interactions energy: -304.840 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.221 local terms energy: -136.070192 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -435.753972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.753972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.753972 (E_RNA) where: Base-Base interactions energy: -297.543 where: short stacking energy: -113.599 Base-Backbone interact. energy: -0.518 local terms energy: -137.693052 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -391.933654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.933654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.933654 (E_RNA) where: Base-Base interactions energy: -256.511 where: short stacking energy: -107.683 Base-Backbone interact. energy: -1.400 local terms energy: -134.021759 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -33.478 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: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -332.226639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.226639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.226639 (E_RNA) where: Base-Base interactions energy: -209.310 where: short stacking energy: -89.188 Base-Backbone interact. energy: -0.114 local terms energy: -122.802238 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -272.610591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.610591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.610591 (E_RNA) where: Base-Base interactions energy: -173.024 where: short stacking energy: -84.801 Base-Backbone interact. energy: 2.073 local terms energy: -101.659653 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -17.119 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: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -283.423913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.423913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.423913 (E_RNA) where: Base-Base interactions energy: -180.827 where: short stacking energy: -83.535 Base-Backbone interact. energy: 1.542 local terms energy: -104.138369 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -15.578 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -208.093156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.093156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.093156 (E_RNA) where: Base-Base interactions energy: -114.830 where: short stacking energy: -58.183 Base-Backbone interact. energy: -1.355 local terms energy: -91.908524 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -10.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -524.833738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.833738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.833738 (E_RNA) where: Base-Base interactions energy: -363.761 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.239 local terms energy: -160.834367 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -492.237088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.237088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.237088 (E_RNA) where: Base-Base interactions energy: -348.077 where: short stacking energy: -139.269 Base-Backbone interact. energy: -0.471 local terms energy: -143.689650 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -31.254 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: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -488.540851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.540851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.540851 (E_RNA) where: Base-Base interactions energy: -352.500 where: short stacking energy: -129.831 Base-Backbone interact. energy: 3.163 local terms energy: -141.960989 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -448.295565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.295565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.295565 (E_RNA) where: Base-Base interactions energy: -309.038 where: short stacking energy: -124.395 Base-Backbone interact. energy: -0.508 local terms energy: -138.748816 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -447.856895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.856895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.856895 (E_RNA) where: Base-Base interactions energy: -320.013 where: short stacking energy: -121.028 Base-Backbone interact. energy: -0.466 local terms energy: -127.378112 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -392.983695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.983695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.983695 (E_RNA) where: Base-Base interactions energy: -258.483 where: short stacking energy: -116.565 Base-Backbone interact. energy: 3.430 local terms energy: -137.930861 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -330.034768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.034768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.034768 (E_RNA) where: Base-Base interactions energy: -216.842 where: short stacking energy: -94.383 Base-Backbone interact. energy: 1.001 local terms energy: -114.193177 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -24.115 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: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -285.827885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.827885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.827885 (E_RNA) where: Base-Base interactions energy: -181.617 where: short stacking energy: -88.071 Base-Backbone interact. energy: -1.755 local terms energy: -102.455878 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -266.413753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.413753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.413753 (E_RNA) where: Base-Base interactions energy: -164.929 where: short stacking energy: -79.040 Base-Backbone interact. energy: -0.286 local terms energy: -101.198649 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -196.697801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.697801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.697801 (E_RNA) where: Base-Base interactions energy: -116.474 where: short stacking energy: -58.069 Base-Backbone interact. energy: -2.897 local terms energy: -77.326693 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -0.703 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: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -517.542525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.542525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.542525 (E_RNA) where: Base-Base interactions energy: -360.094 where: short stacking energy: -150.203 Base-Backbone interact. energy: -0.579 local terms energy: -156.869255 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -43.721 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: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -491.062226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.062226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.062226 (E_RNA) where: Base-Base interactions energy: -353.685 where: short stacking energy: -138.228 Base-Backbone interact. energy: -2.529 local terms energy: -135.189678 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -470.357131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.357131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.357131 (E_RNA) where: Base-Base interactions energy: -330.114 where: short stacking energy: -131.310 Base-Backbone interact. energy: -0.578 local terms energy: -139.664784 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -449.601890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.601890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.601890 (E_RNA) where: Base-Base interactions energy: -303.990 where: short stacking energy: -117.054 Base-Backbone interact. energy: -1.231 local terms energy: -144.380381 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -29.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -444.946422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.946422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.946422 (E_RNA) where: Base-Base interactions energy: -311.291 where: short stacking energy: -131.474 Base-Backbone interact. energy: 5.477 local terms energy: -139.132665 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -36.299 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: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -345.990607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.990607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.990607 (E_RNA) where: Base-Base interactions energy: -225.546 where: short stacking energy: -97.918 Base-Backbone interact. energy: -0.125 local terms energy: -120.319357 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -390.762544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.762544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.762544 (E_RNA) where: Base-Base interactions energy: -262.851 where: short stacking energy: -106.505 Base-Backbone interact. energy: 0.860 local terms energy: -128.771598 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -28.700 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: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -274.398060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.398060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.398060 (E_RNA) where: Base-Base interactions energy: -164.843 where: short stacking energy: -77.923 Base-Backbone interact. energy: 0.284 local terms energy: -112.870374 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -15.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -268.006283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.006283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.006283 (E_RNA) where: Base-Base interactions energy: -171.259 where: short stacking energy: -73.158 Base-Backbone interact. energy: -1.360 local terms energy: -95.388032 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -179.151758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.151758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.151758 (E_RNA) where: Base-Base interactions energy: -91.421 where: short stacking energy: -43.918 Base-Backbone interact. energy: -0.424 local terms energy: -87.306962 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -511.807860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.807860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.807860 (E_RNA) where: Base-Base interactions energy: -378.731 where: short stacking energy: -144.321 Base-Backbone interact. energy: 2.753 local terms energy: -136.032964 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -502.942920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.942920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.942920 (E_RNA) where: Base-Base interactions energy: -343.770 where: short stacking energy: -142.028 Base-Backbone interact. energy: -0.497 local terms energy: -158.675547 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -465.878254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.878254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.878254 (E_RNA) where: Base-Base interactions energy: -327.790 where: short stacking energy: -137.750 Base-Backbone interact. energy: -2.545 local terms energy: -135.543267 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -468.998552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.998552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.998552 (E_RNA) where: Base-Base interactions energy: -334.275 where: short stacking energy: -138.060 Base-Backbone interact. energy: -2.500 local terms energy: -132.223164 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -436.518821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.518821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.518821 (E_RNA) where: Base-Base interactions energy: -303.235 where: short stacking energy: -128.992 Base-Backbone interact. energy: 1.603 local terms energy: -134.886397 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -355.122330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.122330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.122330 (E_RNA) where: Base-Base interactions energy: -241.418 where: short stacking energy: -115.183 Base-Backbone interact. energy: -0.136 local terms energy: -113.568484 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -393.805126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.805126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.805126 (E_RNA) where: Base-Base interactions energy: -280.737 where: short stacking energy: -112.342 Base-Backbone interact. energy: 1.995 local terms energy: -115.063342 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -298.235391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.235391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.235391 (E_RNA) where: Base-Base interactions energy: -179.373 where: short stacking energy: -84.207 Base-Backbone interact. energy: -0.160 local terms energy: -118.701789 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -260.493117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.493117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.493117 (E_RNA) where: Base-Base interactions energy: -157.558 where: short stacking energy: -74.830 Base-Backbone interact. energy: -0.409 local terms energy: -102.526523 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -14.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -135.127101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.127101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.127101 (E_RNA) where: Base-Base interactions energy: -42.750 where: short stacking energy: -42.750 Base-Backbone interact. energy: 1.389 local terms energy: -94.505204 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -512.004318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.004318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.004318 (E_RNA) where: Base-Base interactions energy: -372.372 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.427 local terms energy: -139.205681 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -519.546909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.546909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.546909 (E_RNA) where: Base-Base interactions energy: -357.416 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.182 local terms energy: -161.948510 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -453.679019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.679019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.679019 (E_RNA) where: Base-Base interactions energy: -317.202 where: short stacking energy: -128.660 Base-Backbone interact. energy: 0.386 local terms energy: -136.863445 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -30.398 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: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -455.418973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.418973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.418973 (E_RNA) where: Base-Base interactions energy: -321.580 where: short stacking energy: -121.726 Base-Backbone interact. energy: -0.848 local terms energy: -132.991022 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -21.554 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: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -447.218341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.218341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.218341 (E_RNA) where: Base-Base interactions energy: -301.942 where: short stacking energy: -135.650 Base-Backbone interact. energy: -1.526 local terms energy: -143.750954 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -390.660565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.660565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.660565 (E_RNA) where: Base-Base interactions energy: -265.109 where: short stacking energy: -114.811 Base-Backbone interact. energy: 0.069 local terms energy: -125.620472 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -399.506491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.506491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.506491 (E_RNA) where: Base-Base interactions energy: -277.099 where: short stacking energy: -110.075 Base-Backbone interact. energy: 1.386 local terms energy: -123.793753 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -262.546021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.546021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.546021 (E_RNA) where: Base-Base interactions energy: -162.196 where: short stacking energy: -76.785 Base-Backbone interact. energy: -0.236 local terms energy: -100.113978 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -263.189523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.189523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.189523 (E_RNA) where: Base-Base interactions energy: -168.137 where: short stacking energy: -82.973 Base-Backbone interact. energy: -0.229 local terms energy: -94.823600 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -152.168839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.168839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.168839 (E_RNA) where: Base-Base interactions energy: -62.075 where: short stacking energy: -56.264 Base-Backbone interact. energy: -0.308 local terms energy: -89.785312 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -8.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -526.209678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.209678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.209678 (E_RNA) where: Base-Base interactions energy: -360.826 where: short stacking energy: -152.017 Base-Backbone interact. energy: -0.494 local terms energy: -164.889604 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -509.451412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.451412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.451412 (E_RNA) where: Base-Base interactions energy: -366.596 where: short stacking energy: -144.243 Base-Backbone interact. energy: 0.575 local terms energy: -143.429993 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -482.651662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.651662 (E_RNA) where: Base-Base interactions energy: -338.840 where: short stacking energy: -135.921 Base-Backbone interact. energy: -0.180 local terms energy: -143.631708 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -444.079808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.079808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.079808 (E_RNA) where: Base-Base interactions energy: -313.545 where: short stacking energy: -135.213 Base-Backbone interact. energy: -0.745 local terms energy: -129.790628 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -376.830495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.830495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.830495 (E_RNA) where: Base-Base interactions energy: -251.866 where: short stacking energy: -113.280 Base-Backbone interact. energy: -0.215 local terms energy: -124.749362 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.386 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: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -438.852693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.852693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.852693 (E_RNA) where: Base-Base interactions energy: -298.122 where: short stacking energy: -125.355 Base-Backbone interact. energy: -0.262 local terms energy: -140.468237 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -36.899 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: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -432.918227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.918227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.918227 (E_RNA) where: Base-Base interactions energy: -309.569 where: short stacking energy: -121.441 Base-Backbone interact. energy: -0.584 local terms energy: -122.765438 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -36.015 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: 424 Temperature: 1.250000 Total energy: -261.403849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.403849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.403849 (E_RNA) where: Base-Base interactions energy: -150.103 where: short stacking energy: -71.361 Base-Backbone interact. energy: -0.383 local terms energy: -110.917793 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -225.757458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.757458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.757458 (E_RNA) where: Base-Base interactions energy: -127.819 where: short stacking energy: -67.741 Base-Backbone interact. energy: 1.108 local terms energy: -99.047104 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -7.245 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: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -165.537916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.537916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.537916 (E_RNA) where: Base-Base interactions energy: -96.510 where: short stacking energy: -35.588 Base-Backbone interact. energy: -0.882 local terms energy: -68.145896 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: 7.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -524.533900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.533900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.533900 (E_RNA) where: Base-Base interactions energy: -364.330 where: short stacking energy: -143.105 Base-Backbone interact. energy: -0.687 local terms energy: -159.517178 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -496.818896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.818896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.818896 (E_RNA) where: Base-Base interactions energy: -358.421 where: short stacking energy: -139.447 Base-Backbone interact. energy: 3.838 local terms energy: -142.235482 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -25.968 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: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -477.130724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.130724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.130724 (E_RNA) where: Base-Base interactions energy: -339.067 where: short stacking energy: -132.700 Base-Backbone interact. energy: 0.502 local terms energy: -138.566340 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -447.884184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.884184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.884184 (E_RNA) where: Base-Base interactions energy: -314.580 where: short stacking energy: -127.427 Base-Backbone interact. energy: -1.795 local terms energy: -131.509794 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -411.122536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.122536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.122536 (E_RNA) where: Base-Base interactions energy: -280.480 where: short stacking energy: -117.166 Base-Backbone interact. energy: -1.013 local terms energy: -132.356219 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.727 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -431.650377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.650377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.650377 (E_RNA) where: Base-Base interactions energy: -293.732 where: short stacking energy: -124.534 Base-Backbone interact. energy: -0.880 local terms energy: -137.038055 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -35.208 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: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -381.971312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.971312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.971312 (E_RNA) where: Base-Base interactions energy: -255.910 where: short stacking energy: -100.991 Base-Backbone interact. energy: -1.379 local terms energy: -124.682213 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -250.097084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.097084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.097084 (E_RNA) where: Base-Base interactions energy: -157.193 where: short stacking energy: -83.694 Base-Backbone interact. energy: -0.241 local terms energy: -93.260516 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -12.636 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: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -287.517792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.517792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.517792 (E_RNA) where: Base-Base interactions energy: -172.420 where: short stacking energy: -88.491 Base-Backbone interact. energy: -1.522 local terms energy: -113.575826 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -18.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -145.862561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.862561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.862561 (E_RNA) where: Base-Base interactions energy: -63.119 where: short stacking energy: -22.514 Base-Backbone interact. energy: -0.978 local terms energy: -81.765499 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: 6.510 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: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -526.953257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.953257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.953257 (E_RNA) where: Base-Base interactions energy: -363.722 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.787 local terms energy: -162.444897 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -504.038228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.038228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.038228 (E_RNA) where: Base-Base interactions energy: -351.513 where: short stacking energy: -137.294 Base-Backbone interact. energy: 0.851 local terms energy: -153.376279 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -466.560352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.560352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.560352 (E_RNA) where: Base-Base interactions energy: -322.458 where: short stacking energy: -131.790 Base-Backbone interact. energy: -2.477 local terms energy: -141.624966 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -458.990020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.990020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.990020 (E_RNA) where: Base-Base interactions energy: -320.609 where: short stacking energy: -128.871 Base-Backbone interact. energy: -1.283 local terms energy: -137.098263 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -426.181487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.181487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.181487 (E_RNA) where: Base-Base interactions energy: -293.993 where: short stacking energy: -124.796 Base-Backbone interact. energy: 0.172 local terms energy: -132.360999 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -368.206182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.206182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.206182 (E_RNA) where: Base-Base interactions energy: -251.753 where: short stacking energy: -107.584 Base-Backbone interact. energy: -0.243 local terms energy: -116.425950 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -387.138330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.138330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.138330 (E_RNA) where: Base-Base interactions energy: -268.942 where: short stacking energy: -111.345 Base-Backbone interact. energy: -1.012 local terms energy: -117.184164 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -267.509996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.509996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.509996 (E_RNA) where: Base-Base interactions energy: -157.935 where: short stacking energy: -86.841 Base-Backbone interact. energy: -2.092 local terms energy: -107.483020 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -10.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -273.263519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.263519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.263519 (E_RNA) where: Base-Base interactions energy: -166.872 where: short stacking energy: -88.663 Base-Backbone interact. energy: -0.510 local terms energy: -105.881611 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -141.598144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.598144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.598144 (E_RNA) where: Base-Base interactions energy: -51.746 where: short stacking energy: -51.129 Base-Backbone interact. energy: 0.271 local terms energy: -90.122625 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -2.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -527.198556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.198556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.198556 (E_RNA) where: Base-Base interactions energy: -364.885 where: short stacking energy: -159.858 Base-Backbone interact. energy: -1.188 local terms energy: -161.388602 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -502.507180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.507180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.507180 (E_RNA) where: Base-Base interactions energy: -358.039 where: short stacking energy: -137.012 Base-Backbone interact. energy: -0.764 local terms energy: -143.704100 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -451.846416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.846416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.846416 (E_RNA) where: Base-Base interactions energy: -320.555 where: short stacking energy: -130.843 Base-Backbone interact. energy: -1.629 local terms energy: -129.662589 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -476.284461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.284461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.284461 (E_RNA) where: Base-Base interactions energy: -334.641 where: short stacking energy: -126.529 Base-Backbone interact. energy: -0.514 local terms energy: -141.129228 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -412.023841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.023841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.023841 (E_RNA) where: Base-Base interactions energy: -286.579 where: short stacking energy: -105.201 Base-Backbone interact. energy: -0.447 local terms energy: -124.997708 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -22.697 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: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -412.052504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.052504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.052504 (E_RNA) where: Base-Base interactions energy: -285.058 where: short stacking energy: -110.391 Base-Backbone interact. energy: -0.600 local terms energy: -126.393674 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -342.932626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.932626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.932626 (E_RNA) where: Base-Base interactions energy: -227.827 where: short stacking energy: -93.812 Base-Backbone interact. energy: -0.603 local terms energy: -114.502865 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -19.270 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: 427 Temperature: 1.250000 Total energy: -264.569769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.569769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.569769 (E_RNA) where: Base-Base interactions energy: -171.185 where: short stacking energy: -92.093 Base-Backbone interact. energy: 0.389 local terms energy: -94.466159 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -17.821 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: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -262.850736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.850736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.850736 (E_RNA) where: Base-Base interactions energy: -153.058 where: short stacking energy: -81.807 Base-Backbone interact. energy: -0.692 local terms energy: -109.101476 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -141.390178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.390178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.390178 (E_RNA) where: Base-Base interactions energy: -48.502 where: short stacking energy: -27.102 Base-Backbone interact. energy: 0.542 local terms energy: -93.430821 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -4.842 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: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -515.704712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.704712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.704712 (E_RNA) where: Base-Base interactions energy: -361.526 where: short stacking energy: -153.757 Base-Backbone interact. energy: -0.017 local terms energy: -154.275932 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -495.168413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.168413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.168413 (E_RNA) where: Base-Base interactions energy: -347.991 where: short stacking energy: -135.390 Base-Backbone interact. energy: -1.155 local terms energy: -146.593282 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -483.095704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.095704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.095704 (E_RNA) where: Base-Base interactions energy: -328.383 where: short stacking energy: -138.970 Base-Backbone interact. energy: -0.478 local terms energy: -154.234474 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -40.187 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: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -436.523443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.523443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.523443 (E_RNA) where: Base-Base interactions energy: -301.476 where: short stacking energy: -113.235 Base-Backbone interact. energy: 0.534 local terms energy: -135.580967 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -27.114 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: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -426.824471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.824471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.824471 (E_RNA) where: Base-Base interactions energy: -292.528 where: short stacking energy: -110.559 Base-Backbone interact. energy: -0.445 local terms energy: -133.851329 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -367.146149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.146149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.146149 (E_RNA) where: Base-Base interactions energy: -263.583 where: short stacking energy: -111.368 Base-Backbone interact. energy: -1.377 local terms energy: -102.186769 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -9.828 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -336.103781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.103781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.103781 (E_RNA) where: Base-Base interactions energy: -218.679 where: short stacking energy: -83.136 Base-Backbone interact. energy: -0.837 local terms energy: -116.587974 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -257.919496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.919496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.919496 (E_RNA) where: Base-Base interactions energy: -156.353 where: short stacking energy: -74.612 Base-Backbone interact. energy: -0.494 local terms energy: -101.072924 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -16.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -252.465482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.465482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.465482 (E_RNA) where: Base-Base interactions energy: -147.096 where: short stacking energy: -67.600 Base-Backbone interact. energy: -0.247 local terms energy: -105.700353 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -8.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -132.680662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.680662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.680662 (E_RNA) where: Base-Base interactions energy: -54.556 where: short stacking energy: -54.556 Base-Backbone interact. energy: 0.387 local terms energy: -79.106225 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -12.499 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: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -520.410704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.410704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.410704 (E_RNA) where: Base-Base interactions energy: -355.171 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.612 local terms energy: -164.627903 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -500.581489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.581489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.581489 (E_RNA) where: Base-Base interactions energy: -355.223 where: short stacking energy: -141.186 Base-Backbone interact. energy: -2.007 local terms energy: -143.539006 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -475.020581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.020581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.020581 (E_RNA) where: Base-Base interactions energy: -334.800 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.072 local terms energy: -140.147901 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -444.481995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.481995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.481995 (E_RNA) where: Base-Base interactions energy: -316.638 where: short stacking energy: -135.200 Base-Backbone interact. energy: -0.039 local terms energy: -127.804654 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -431.650789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.650789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.650789 (E_RNA) where: Base-Base interactions energy: -297.764 where: short stacking energy: -112.962 Base-Backbone interact. energy: -0.345 local terms energy: -133.541592 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -29.178 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: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -355.033034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.033034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.033034 (E_RNA) where: Base-Base interactions energy: -236.999 where: short stacking energy: -108.015 Base-Backbone interact. energy: -0.311 local terms energy: -117.723108 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -397.089536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.089536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.089536 (E_RNA) where: Base-Base interactions energy: -267.166 where: short stacking energy: -117.886 Base-Backbone interact. energy: 0.072 local terms energy: -129.995685 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -266.112750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.112750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.112750 (E_RNA) where: Base-Base interactions energy: -150.388 where: short stacking energy: -72.226 Base-Backbone interact. energy: -0.386 local terms energy: -115.338293 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -254.535633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.535633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.535633 (E_RNA) where: Base-Base interactions energy: -149.572 where: short stacking energy: -69.904 Base-Backbone interact. energy: -2.397 local terms energy: -103.138593 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -9.823 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: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -129.654445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.654445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.654445 (E_RNA) where: Base-Base interactions energy: -50.176 where: short stacking energy: -43.188 Base-Backbone interact. energy: -0.200 local terms energy: -79.278897 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: 0.064 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) out arg RESULTS//1/TTG4+211-5p-ed39b773_01 DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -511.829910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.829910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.829910 (E_RNA) where: Base-Base interactions energy: -360.255 where: short stacking energy: -146.100 Base-Backbone interact. energy: -0.130 local terms energy: -151.445704 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -505.311664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.311664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.311664 (E_RNA) where: Base-Base interactions energy: -359.971 where: short stacking energy: -137.833 Base-Backbone interact. energy: -0.327 local terms energy: -145.279194 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -488.684620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.684620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.684620 (E_RNA) where: Base-Base interactions energy: -346.922 where: short stacking energy: -135.364 Base-Backbone interact. energy: -1.075 local terms energy: -140.688002 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -31.212 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: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -451.868454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.868454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.868454 (E_RNA) where: Base-Base interactions energy: -312.651 where: short stacking energy: -117.056 Base-Backbone interact. energy: -1.336 local terms energy: -137.880756 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -425.089389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.089389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.089389 (E_RNA) where: Base-Base interactions energy: -297.465 where: short stacking energy: -115.626 Base-Backbone interact. energy: -0.041 local terms energy: -127.583393 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -28.820 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: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -337.405035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.405035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.405035 (E_RNA) where: Base-Base interactions energy: -220.067 where: short stacking energy: -84.167 Base-Backbone interact. energy: -0.130 local terms energy: -117.208750 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -404.959538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.959538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.959538 (E_RNA) where: Base-Base interactions energy: -294.751 where: short stacking energy: -117.551 Base-Backbone interact. energy: -1.081 local terms energy: -109.126871 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -275.955815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.955815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.955815 (E_RNA) where: Base-Base interactions energy: -170.320 where: short stacking energy: -83.441 Base-Backbone interact. energy: -0.497 local terms energy: -105.420155 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -237.601817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.601817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.601817 (E_RNA) where: Base-Base interactions energy: -141.018 where: short stacking energy: -74.265 Base-Backbone interact. energy: 0.561 local terms energy: -97.145209 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -16.113 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: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -138.673594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.673594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.673594 (E_RNA) where: Base-Base interactions energy: -39.704 where: short stacking energy: -38.477 Base-Backbone interact. energy: -0.113 local terms energy: -98.856360 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -524.263463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.263463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.263463 (E_RNA) where: Base-Base interactions energy: -374.092 where: short stacking energy: -152.304 Base-Backbone interact. energy: -0.272 local terms energy: -149.899797 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -498.635576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.635576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.635576 (E_RNA) where: Base-Base interactions energy: -357.556 where: short stacking energy: -143.006 Base-Backbone interact. energy: -1.455 local terms energy: -139.623859 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -482.436650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.436650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.436650 (E_RNA) where: Base-Base interactions energy: -352.145 where: short stacking energy: -148.552 Base-Backbone interact. energy: 1.937 local terms energy: -132.615984 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -451.019670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.019670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.019670 (E_RNA) where: Base-Base interactions energy: -313.620 where: short stacking energy: -125.568 Base-Backbone interact. energy: -0.392 local terms energy: -137.007699 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -441.493859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.493859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.493859 (E_RNA) where: Base-Base interactions energy: -300.937 where: short stacking energy: -134.656 Base-Backbone interact. energy: -0.620 local terms energy: -139.937184 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -390.468339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.468339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.468339 (E_RNA) where: Base-Base interactions energy: -263.195 where: short stacking energy: -104.525 Base-Backbone interact. energy: -0.631 local terms energy: -126.641695 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -352.830678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.830678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.830678 (E_RNA) where: Base-Base interactions energy: -225.309 where: short stacking energy: -96.190 Base-Backbone interact. energy: -0.276 local terms energy: -127.245674 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -264.552006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.552006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.552006 (E_RNA) where: Base-Base interactions energy: -155.772 where: short stacking energy: -79.605 Base-Backbone interact. energy: -0.362 local terms energy: -108.464977 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -8.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -261.606704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.606704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.606704 (E_RNA) where: Base-Base interactions energy: -150.612 where: short stacking energy: -70.677 Base-Backbone interact. energy: -0.581 local terms energy: -110.413820 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -128.106458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.106458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.106458 (E_RNA) where: Base-Base interactions energy: -35.237 where: short stacking energy: -35.149 Base-Backbone interact. energy: -0.293 local terms energy: -92.576660 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -5.034 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)