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/prova-1ced1d84/inputs/seq.fa first_line: R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/prova-1ced1d84/inputs/seq.fa: 4 curr_seq: _AAGGGAUGCC_ curr_seq: _GUUUGGGCCC_ curr_seq: _AAGUUCGGCA_ curr_seq: _UAGUG_ chainIds_rna: _ABCD_, chainIds_protein: __ chainId: A, chainSeq: AAGGGAUGCC chainId: B, chainSeq: GUUUGGGCCC chainId: C, chainSeq: AAGUUCGGCA chainId: D, chainSeq: UAGUG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 5 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/prova-1ced1d84/inputs/seq.fa first_line: R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/prova-1ced1d84/inputs/seq.fa: 4 curr_seq: _AAGGGAUGCC_ curr_seq: _GUUUGGGCCC_ curr_seq: _AAGUUCGGCA_ curr_seq: _UAGUG_ chainIds_rna: _ABCD_, chainIds_protein: __ chainId: A, chainSeq: AAGGGAUGCC chainId: B, chainSeq: GUUUGGGCCC chainId: C, chainSeq: AAGUUCGGCA chainId: D, chainSeq: UAGUG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 5 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/prova-1ced1d84/inputs/seq.fa first_line: R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/prova-1ced1d84/inputs/seq.fa: 4 curr_seq: _AAGGGAUGCC_ curr_seq: _GUUUGGGCCC_ curr_seq: _AAGUUCGGCA_ curr_seq: _UAGUG_ chainIds_rna: _ABCD_, chainIds_protein: __ chainId: A, chainSeq: AAGGGAUGCC chainId: B, chainSeq: GUUUGGGCCC chainId: C, chainSeq: AAGUUCGGCA chainId: D, chainSeq: UAGUG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 5 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/prova-1ced1d84/inputs/seq.fa first_line: R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/prova-1ced1d84/inputs/seq.fa: 4 curr_seq: _AAGGGAUGCC_ curr_seq: _GUUUGGGCCC_ curr_seq: _AAGUUCGGCA_ curr_seq: _UAGUG_ chainIds_rna: _ABCD_, chainIds_protein: __ chainId: A, chainSeq: AAGGGAUGCC chainId: B, chainSeq: GUUUGGGCCC chainId: C, chainSeq: AAGUUCGGCA chainId: D, chainSeq: UAGUG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 5 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/prova-1ced1d84/inputs/seq.fa first_line: R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/prova-1ced1d84/inputs/seq.fa: 4 curr_seq: _AAGGGAUGCC_ curr_seq: _GUUUGGGCCC_ curr_seq: _AAGUUCGGCA_ curr_seq: _UAGUG_ chainIds_rna: _ABCD_, chainIds_protein: __ chainId: A, chainSeq: AAGGGAUGCC chainId: B, chainSeq: GUUUGGGCCC chainId: C, chainSeq: AAGUUCGGCA chainId: D, chainSeq: UAGUG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 5 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/prova-1ced1d84/inputs/seq.fa first_line: R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/prova-1ced1d84/inputs/seq.fa: 4 curr_seq: _AAGGGAUGCC_ curr_seq: _GUUUGGGCCC_ curr_seq: _AAGUUCGGCA_ curr_seq: _UAGUG_ chainIds_rna: _ABCD_, chainIds_protein: __ chainId: A, chainSeq: AAGGGAUGCC chainId: B, chainSeq: GUUUGGGCCC chainId: C, chainSeq: AAGUUCGGCA chainId: D, chainSeq: UAGUG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 5 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/prova-1ced1d84/inputs/seq.fa first_line: R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/prova-1ced1d84/inputs/seq.fa: 4 curr_seq: _AAGGGAUGCC_ curr_seq: _GUUUGGGCCC_ curr_seq: _AAGUUCGGCA_ curr_seq: _UAGUG_ chainIds_rna: _ABCD_, chainIds_protein: __ chainId: A, chainSeq: AAGGGAUGCC chainId: B, chainSeq: GUUUGGGCCC chainId: C, chainSeq: AAGUUCGGCA chainId: D, chainSeq: UAGUG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 5 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/prova-1ced1d84/inputs/seq.fa first_line: R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/prova-1ced1d84/inputs/seq.fa: 4 curr_seq: _AAGGGAUGCC_ curr_seq: _GUUUGGGCCC_ curr_seq: _AAGUUCGGCA_ curr_seq: _UAGUG_ chainIds_rna: _ABCD_, chainIds_protein: __ chainId: A, chainSeq: AAGGGAUGCC chainId: B, chainSeq: GUUUGGGCCC chainId: C, chainSeq: AAGUUCGGCA chainId: D, chainSeq: UAGUG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 5 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/prova-1ced1d84/inputs/seq.fa first_line: R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/prova-1ced1d84/inputs/seq.fa: 4 curr_seq: _AAGGGAUGCC_ curr_seq: _GUUUGGGCCC_ curr_seq: _AAGUUCGGCA_ curr_seq: _UAGUG_ chainIds_rna: _ABCD_, chainIds_protein: __ chainId: A, chainSeq: AAGGGAUGCC chainId: B, chainSeq: GUUUGGGCCC chainId: C, chainSeq: AAGUUCGGCA chainId: D, chainSeq: UAGUG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 5 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/prova-1ced1d84/inputs/seq.fa first_line: R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/prova-1ced1d84/inputs/seq.fa: 4 curr_seq: _AAGGGAUGCC_ curr_seq: _GUUUGGGCCC_ curr_seq: _AAGUUCGGCA_ curr_seq: _UAGUG_ chainIds_rna: _ABCD_, chainIds_protein: __ chainId: A, chainSeq: AAGGGAUGCC chainId: B, chainSeq: GUUUGGGCCC chainId: C, chainSeq: AAGUUCGGCA chainId: D, chainSeq: UAGUG 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 10 nucleotides chain B contains 10 nucleotides chain C contains 10 nucleotides chain D contains 5 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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: 67.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 67.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 67.755156 (E_RNA) where: Base-Base interactions energy: 3.446 where: short stacking energy: 3.446 Base-Backbone interact. energy: -0.000 local terms energy: -137.930373 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 202.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 67.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 67.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 67.755156 (E_RNA) where: Base-Base interactions energy: 3.446 where: short stacking energy: 3.446 Base-Backbone interact. energy: -0.000 local terms energy: -137.930373 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 202.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 67.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 67.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 67.755156 (E_RNA) where: Base-Base interactions energy: 3.446 where: short stacking energy: 3.446 Base-Backbone interact. energy: -0.000 local terms energy: -137.930373 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 202.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 67.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 67.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 67.755156 (E_RNA) where: Base-Base interactions energy: 3.446 where: short stacking energy: 3.446 Base-Backbone interact. energy: -0.000 local terms energy: -137.930373 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 202.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 67.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 67.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 67.755156 (E_RNA) where: Base-Base interactions energy: 3.446 where: short stacking energy: 3.446 Base-Backbone interact. energy: -0.000 local terms energy: -137.930373 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 202.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 67.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 67.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 67.755156 (E_RNA) where: Base-Base interactions energy: 3.446 where: short stacking energy: 3.446 Base-Backbone interact. energy: -0.000 local terms energy: -137.930373 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 202.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 67.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 67.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 67.755156 (E_RNA) where: Base-Base interactions energy: 3.446 where: short stacking energy: 3.446 Base-Backbone interact. energy: -0.000 local terms energy: -137.930373 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 202.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 67.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 67.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 67.755156 (E_RNA) where: Base-Base interactions energy: 3.446 where: short stacking energy: 3.446 Base-Backbone interact. energy: -0.000 local terms energy: -137.930373 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 202.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 67.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 67.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 67.755156 (E_RNA) where: Base-Base interactions energy: 3.446 where: short stacking energy: 3.446 Base-Backbone interact. energy: -0.000 local terms energy: -137.930373 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 202.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 67.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 67.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 67.755156 (E_RNA) where: Base-Base interactions energy: 3.446 where: short stacking energy: 3.446 Base-Backbone interact. energy: -0.000 local terms energy: -137.930373 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 202.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -207.442203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.442203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.442203 (E_RNA) where: Base-Base interactions energy: -86.688 where: short stacking energy: -86.688 Base-Backbone interact. energy: -0.010 local terms energy: -120.745104 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -23.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -192.210196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.210196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.210196 (E_RNA) where: Base-Base interactions energy: -83.755 where: short stacking energy: -83.755 Base-Backbone interact. energy: -0.244 local terms energy: -109.205327 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -177.995679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.995679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.995679 (E_RNA) where: Base-Base interactions energy: -86.066 where: short stacking energy: -85.378 Base-Backbone interact. energy: -0.518 local terms energy: -91.412192 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -161.806360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.806360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.806360 (E_RNA) where: Base-Base interactions energy: -70.866 where: short stacking energy: -65.907 Base-Backbone interact. energy: -0.266 local terms energy: -90.776640 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -149.317953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.317953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.317953 (E_RNA) where: Base-Base interactions energy: -73.606 where: short stacking energy: -49.193 Base-Backbone interact. energy: 0.219 local terms energy: -75.931053 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -138.622645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.622645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.622645 (E_RNA) where: Base-Base interactions energy: -57.967 where: short stacking energy: -57.967 Base-Backbone interact. energy: -0.201 local terms energy: -80.454194 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -133.375590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.375590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.375590 (E_RNA) where: Base-Base interactions energy: -49.014 where: short stacking energy: -49.014 Base-Backbone interact. energy: -0.108 local terms energy: -84.686887 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -147.267094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.267094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.267094 (E_RNA) where: Base-Base interactions energy: -60.890 where: short stacking energy: -57.697 Base-Backbone interact. energy: -0.129 local terms energy: -86.362592 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -129.654181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.654181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.654181 (E_RNA) where: Base-Base interactions energy: -44.904 where: short stacking energy: -29.272 Base-Backbone interact. energy: -1.540 local terms energy: -84.093537 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: 2.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -115.840570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.840570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.840570 (E_RNA) where: Base-Base interactions energy: -43.114 where: short stacking energy: -39.273 Base-Backbone interact. energy: -0.209 local terms energy: -73.141475 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -2.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -182.685823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.685823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.685823 (E_RNA) where: Base-Base interactions energy: -75.806 where: short stacking energy: -65.894 Base-Backbone interact. energy: -0.524 local terms energy: -108.199934 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -218.615401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.615401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.615401 (E_RNA) where: Base-Base interactions energy: -113.798 where: short stacking energy: -75.851 Base-Backbone interact. energy: -0.842 local terms energy: -104.519516 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -19.197 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: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -222.985448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.985448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.985448 (E_RNA) where: Base-Base interactions energy: -131.760 where: short stacking energy: -74.572 Base-Backbone interact. energy: -0.285 local terms energy: -91.806641 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -214.293694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.293694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.293694 (E_RNA) where: Base-Base interactions energy: -110.602 where: short stacking energy: -73.510 Base-Backbone interact. energy: -0.911 local terms energy: -103.398773 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -162.365203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.365203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.365203 (E_RNA) where: Base-Base interactions energy: -71.549 where: short stacking energy: -66.546 Base-Backbone interact. energy: -0.196 local terms energy: -90.620787 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -144.070584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.070584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.070584 (E_RNA) where: Base-Base interactions energy: -54.592 where: short stacking energy: -53.986 Base-Backbone interact. energy: -0.214 local terms energy: -89.731515 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -6.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -145.242835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.242835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.242835 (E_RNA) where: Base-Base interactions energy: -52.022 where: short stacking energy: -51.728 Base-Backbone interact. energy: -0.334 local terms energy: -93.227995 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -156.297038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.297038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.297038 (E_RNA) where: Base-Base interactions energy: -82.326 where: short stacking energy: -54.750 Base-Backbone interact. energy: -0.653 local terms energy: -73.318107 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -7.640 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -120.901228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.901228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.901228 (E_RNA) where: Base-Base interactions energy: -40.243 where: short stacking energy: -35.161 Base-Backbone interact. energy: -0.640 local terms energy: -80.018844 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: 2.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -120.608439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.608439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.608439 (E_RNA) where: Base-Base interactions energy: -47.943 where: short stacking energy: -47.943 Base-Backbone interact. energy: -0.413 local terms energy: -73.144425 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -270.905425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.905425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.905425 (E_RNA) where: Base-Base interactions energy: -157.371 where: short stacking energy: -88.605 Base-Backbone interact. energy: -1.171 local terms energy: -113.520276 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -189.423332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.423332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.423332 (E_RNA) where: Base-Base interactions energy: -79.999 where: short stacking energy: -79.174 Base-Backbone interact. energy: -0.155 local terms energy: -109.269669 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -231.356953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.356953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.356953 (E_RNA) where: Base-Base interactions energy: -120.039 where: short stacking energy: -77.124 Base-Backbone interact. energy: -1.713 local terms energy: -109.605080 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -208.413032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.413032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.413032 (E_RNA) where: Base-Base interactions energy: -119.068 where: short stacking energy: -69.870 Base-Backbone interact. energy: -0.899 local terms energy: -88.446107 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -201.692902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.692902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.692902 (E_RNA) where: Base-Base interactions energy: -103.996 where: short stacking energy: -59.986 Base-Backbone interact. energy: -0.956 local terms energy: -96.836865 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -160.178312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.178312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.178312 (E_RNA) where: Base-Base interactions energy: -75.203 where: short stacking energy: -49.905 Base-Backbone interact. energy: -0.607 local terms energy: -84.367887 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -1.653 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -138.841089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.841089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.841089 (E_RNA) where: Base-Base interactions energy: -45.488 where: short stacking energy: -45.306 Base-Backbone interact. energy: 0.841 local terms energy: -94.590886 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -171.436664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.436664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.436664 (E_RNA) where: Base-Base interactions energy: -98.215 where: short stacking energy: -52.153 Base-Backbone interact. energy: -0.371 local terms energy: -72.851029 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -129.963251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.963251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.963251 (E_RNA) where: Base-Base interactions energy: -49.294 where: short stacking energy: -50.200 Base-Backbone interact. energy: 1.005 local terms energy: -81.674669 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -124.935549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.935549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.935549 (E_RNA) where: Base-Base interactions energy: -42.281 where: short stacking energy: -40.442 Base-Backbone interact. energy: -0.288 local terms energy: -82.366944 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -266.717316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.717316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.717316 (E_RNA) where: Base-Base interactions energy: -159.776 where: short stacking energy: -88.488 Base-Backbone interact. energy: 0.096 local terms energy: -107.037061 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -240.432958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.432958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.432958 (E_RNA) where: Base-Base interactions energy: -136.631 where: short stacking energy: -67.703 Base-Backbone interact. energy: -0.280 local terms energy: -103.522861 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -13.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -195.851488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.851488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.851488 (E_RNA) where: Base-Base interactions energy: -99.752 where: short stacking energy: -70.717 Base-Backbone interact. energy: -0.091 local terms energy: -98.320586 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -160.571918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.571918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.571918 (E_RNA) where: Base-Base interactions energy: -78.509 where: short stacking energy: -59.464 Base-Backbone interact. energy: -0.469 local terms energy: -82.067706 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -173.603505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.603505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.603505 (E_RNA) where: Base-Base interactions energy: -85.859 where: short stacking energy: -62.548 Base-Backbone interact. energy: 0.864 local terms energy: -88.929103 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -6.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -189.833510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.833510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.833510 (E_RNA) where: Base-Base interactions energy: -109.968 where: short stacking energy: -62.557 Base-Backbone interact. energy: -0.096 local terms energy: -79.769036 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -16.700 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: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -137.492297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.492297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.492297 (E_RNA) where: Base-Base interactions energy: -49.799 where: short stacking energy: -49.799 Base-Backbone interact. energy: -0.504 local terms energy: -87.189616 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -12.757 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -118.881635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.881635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.881635 (E_RNA) where: Base-Base interactions energy: -41.375 where: short stacking energy: -38.040 Base-Backbone interact. energy: -0.289 local terms energy: -79.989251 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.771 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -185.747850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.747850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.747850 (E_RNA) where: Base-Base interactions energy: -105.641 where: short stacking energy: -47.805 Base-Backbone interact. energy: -0.442 local terms energy: -79.664313 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -118.531149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.531149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.531149 (E_RNA) where: Base-Base interactions energy: -48.100 where: short stacking energy: -29.094 Base-Backbone interact. energy: 0.457 local terms energy: -71.780240 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: 0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -250.866478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.866478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.866478 (E_RNA) where: Base-Base interactions energy: -137.928 where: short stacking energy: -70.348 Base-Backbone interact. energy: -1.668 local terms energy: -111.270643 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -16.017 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -246.364497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.364497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.364497 (E_RNA) where: Base-Base interactions energy: -143.299 where: short stacking energy: -82.428 Base-Backbone interact. energy: -0.815 local terms energy: -102.250056 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -17.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -196.812098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.812098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.812098 (E_RNA) where: Base-Base interactions energy: -93.890 where: short stacking energy: -67.594 Base-Backbone interact. energy: -0.132 local terms energy: -102.795648 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -13.106 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: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -176.499039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.499039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.499039 (E_RNA) where: Base-Base interactions energy: -74.015 where: short stacking energy: -72.218 Base-Backbone interact. energy: 0.518 local terms energy: -104.433050 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -213.279872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.279872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.279872 (E_RNA) where: Base-Base interactions energy: -112.429 where: short stacking energy: -66.340 Base-Backbone interact. energy: -0.207 local terms energy: -100.847666 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -186.935374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.935374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.935374 (E_RNA) where: Base-Base interactions energy: -78.436 where: short stacking energy: -64.276 Base-Backbone interact. energy: 0.287 local terms energy: -109.523578 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -9.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -173.332921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.332921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.332921 (E_RNA) where: Base-Base interactions energy: -93.449 where: short stacking energy: -63.247 Base-Backbone interact. energy: -0.742 local terms energy: -79.644793 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -132.738439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.738439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.738439 (E_RNA) where: Base-Base interactions energy: -49.918 where: short stacking energy: -47.699 Base-Backbone interact. energy: -0.174 local terms energy: -82.646171 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -9.088 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: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -165.707695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.707695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.707695 (E_RNA) where: Base-Base interactions energy: -99.086 where: short stacking energy: -47.227 Base-Backbone interact. energy: 0.505 local terms energy: -67.126627 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: 2.057 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: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -116.846478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.846478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.846478 (E_RNA) where: Base-Base interactions energy: -36.730 where: short stacking energy: -26.713 Base-Backbone interact. energy: -0.466 local terms energy: -80.595520 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: 5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -253.078022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.078022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.078022 (E_RNA) where: Base-Base interactions energy: -146.694 where: short stacking energy: -92.052 Base-Backbone interact. energy: -0.167 local terms energy: -106.217493 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -12.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -234.038095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.038095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.038095 (E_RNA) where: Base-Base interactions energy: -124.787 where: short stacking energy: -95.440 Base-Backbone interact. energy: -0.216 local terms energy: -109.035007 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -232.253729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.253729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.253729 (E_RNA) where: Base-Base interactions energy: -126.113 where: short stacking energy: -86.200 Base-Backbone interact. energy: -0.284 local terms energy: -106.360240 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -226.150196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.150196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.150196 (E_RNA) where: Base-Base interactions energy: -120.878 where: short stacking energy: -77.205 Base-Backbone interact. energy: -0.019 local terms energy: -105.253698 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -161.072395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.072395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.072395 (E_RNA) where: Base-Base interactions energy: -70.093 where: short stacking energy: -64.059 Base-Backbone interact. energy: 2.140 local terms energy: -93.118781 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -10.245 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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -182.051789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.051789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.051789 (E_RNA) where: Base-Base interactions energy: -91.529 where: short stacking energy: -62.717 Base-Backbone interact. energy: -1.202 local terms energy: -89.648811 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -13.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -150.809530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.809530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.809530 (E_RNA) where: Base-Base interactions energy: -56.352 where: short stacking energy: -38.282 Base-Backbone interact. energy: 0.243 local terms energy: -94.700090 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -195.440071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.440071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.440071 (E_RNA) where: Base-Base interactions energy: -102.822 where: short stacking energy: -61.447 Base-Backbone interact. energy: 0.605 local terms energy: -93.223187 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -15.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -117.944997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.944997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.944997 (E_RNA) where: Base-Base interactions energy: -48.525 where: short stacking energy: -47.028 Base-Backbone interact. energy: -0.259 local terms energy: -70.695204 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -115.921577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.921577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.921577 (E_RNA) where: Base-Base interactions energy: -48.600 where: short stacking energy: -31.960 Base-Backbone interact. energy: -0.288 local terms energy: -67.032663 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: 4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -290.544288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.544288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.544288 (E_RNA) where: Base-Base interactions energy: -187.794 where: short stacking energy: -79.419 Base-Backbone interact. energy: -0.337 local terms energy: -102.413106 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -223.774480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.774480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.774480 (E_RNA) where: Base-Base interactions energy: -129.803 where: short stacking energy: -65.576 Base-Backbone interact. energy: -1.108 local terms energy: -93.603025 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -9.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -244.644203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.644203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.644203 (E_RNA) where: Base-Base interactions energy: -154.244 where: short stacking energy: -75.330 Base-Backbone interact. energy: -0.188 local terms energy: -90.213015 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -204.283207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.283207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.283207 (E_RNA) where: Base-Base interactions energy: -118.454 where: short stacking energy: -64.892 Base-Backbone interact. energy: -0.994 local terms energy: -84.834861 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -186.647564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.647564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.647564 (E_RNA) where: Base-Base interactions energy: -96.002 where: short stacking energy: -56.995 Base-Backbone interact. energy: -0.182 local terms energy: -90.463122 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -11.827 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -149.477083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.477083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.477083 (E_RNA) where: Base-Base interactions energy: -61.261 where: short stacking energy: -48.350 Base-Backbone interact. energy: -0.048 local terms energy: -88.168943 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -12.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -193.854122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.854122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.854122 (E_RNA) where: Base-Base interactions energy: -113.911 where: short stacking energy: -61.220 Base-Backbone interact. energy: -0.396 local terms energy: -80.097264 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -147.870604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.870604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.870604 (E_RNA) where: Base-Base interactions energy: -70.023 where: short stacking energy: -55.881 Base-Backbone interact. energy: 3.564 local terms energy: -82.405474 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -131.423552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.423552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.423552 (E_RNA) where: Base-Base interactions energy: -52.900 where: short stacking energy: -31.748 Base-Backbone interact. energy: 0.521 local terms energy: -79.044417 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -115.841677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.841677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.841677 (E_RNA) where: Base-Base interactions energy: -43.576 where: short stacking energy: -42.177 Base-Backbone interact. energy: 0.055 local terms energy: -72.320739 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -5.539 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: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -305.718379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.718379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.718379 (E_RNA) where: Base-Base interactions energy: -204.701 where: short stacking energy: -83.414 Base-Backbone interact. energy: -1.033 local terms energy: -99.984136 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -18.979 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: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -264.936928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.936928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.936928 (E_RNA) where: Base-Base interactions energy: -162.623 where: short stacking energy: -85.398 Base-Backbone interact. energy: -0.295 local terms energy: -102.019506 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -16.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -249.309532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.309532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.309532 (E_RNA) where: Base-Base interactions energy: -133.781 where: short stacking energy: -81.928 Base-Backbone interact. energy: -0.116 local terms energy: -115.412728 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -22.657 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: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -221.195475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.195475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.195475 (E_RNA) where: Base-Base interactions energy: -120.320 where: short stacking energy: -66.012 Base-Backbone interact. energy: -0.225 local terms energy: -100.650481 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -12.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -206.881325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.881325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.881325 (E_RNA) where: Base-Base interactions energy: -116.774 where: short stacking energy: -64.532 Base-Backbone interact. energy: -1.296 local terms energy: -88.811348 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -7.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -218.907072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.907072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.907072 (E_RNA) where: Base-Base interactions energy: -129.790 where: short stacking energy: -61.631 Base-Backbone interact. energy: -0.182 local terms energy: -88.934929 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -9.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -173.709230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.709230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.709230 (E_RNA) where: Base-Base interactions energy: -92.638 where: short stacking energy: -47.130 Base-Backbone interact. energy: -1.132 local terms energy: -79.939219 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -166.077635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.077635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.077635 (E_RNA) where: Base-Base interactions energy: -85.268 where: short stacking energy: -47.041 Base-Backbone interact. energy: -0.517 local terms energy: -80.396524 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -15.072 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: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -125.658666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.658666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.658666 (E_RNA) where: Base-Base interactions energy: -60.793 where: short stacking energy: -43.293 Base-Backbone interact. energy: -0.286 local terms energy: -65.071014 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -118.997161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.997161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.997161 (E_RNA) where: Base-Base interactions energy: -41.655 where: short stacking energy: -32.902 Base-Backbone interact. energy: -0.325 local terms energy: -77.017549 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: 6.000 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: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -313.406879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.406879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.406879 (E_RNA) where: Base-Base interactions energy: -206.173 where: short stacking energy: -89.750 Base-Backbone interact. energy: -1.700 local terms energy: -105.533781 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -243.803548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.803548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.803548 (E_RNA) where: Base-Base interactions energy: -144.374 where: short stacking energy: -66.483 Base-Backbone interact. energy: -0.486 local terms energy: -98.943407 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -233.790988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.790988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.790988 (E_RNA) where: Base-Base interactions energy: -136.972 where: short stacking energy: -76.196 Base-Backbone interact. energy: -2.228 local terms energy: -94.590790 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -210.732685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.732685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.732685 (E_RNA) where: Base-Base interactions energy: -103.582 where: short stacking energy: -58.831 Base-Backbone interact. energy: -0.084 local terms energy: -107.297133 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -12.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -239.423068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.423068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.423068 (E_RNA) where: Base-Base interactions energy: -152.341 where: short stacking energy: -65.999 Base-Backbone interact. energy: 0.065 local terms energy: -92.048794 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.901 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -239.896392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.896392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.896392 (E_RNA) where: Base-Base interactions energy: -145.305 where: short stacking energy: -69.629 Base-Backbone interact. energy: -0.009 local terms energy: -95.137836 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -172.911706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.911706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.911706 (E_RNA) where: Base-Base interactions energy: -105.172 where: short stacking energy: -53.004 Base-Backbone interact. energy: 3.453 local terms energy: -71.191932 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -3.401 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -158.550906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.550906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.550906 (E_RNA) where: Base-Base interactions energy: -81.269 where: short stacking energy: -39.438 Base-Backbone interact. energy: 0.057 local terms energy: -77.856780 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -4.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -110.239240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.239240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.239240 (E_RNA) where: Base-Base interactions energy: -44.651 where: short stacking energy: -38.359 Base-Backbone interact. energy: -0.315 local terms energy: -65.273774 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: 2.902 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: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -139.561186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.561186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.561186 (E_RNA) where: Base-Base interactions energy: -72.933 where: short stacking energy: -42.984 Base-Backbone interact. energy: 0.377 local terms energy: -67.005530 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: 1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -317.043860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.043860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.043860 (E_RNA) where: Base-Base interactions energy: -198.185 where: short stacking energy: -92.808 Base-Backbone interact. energy: -1.683 local terms energy: -117.174927 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -232.445422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.445422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.445422 (E_RNA) where: Base-Base interactions energy: -122.911 where: short stacking energy: -77.677 Base-Backbone interact. energy: -1.687 local terms energy: -107.847302 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -226.530354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.530354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.530354 (E_RNA) where: Base-Base interactions energy: -140.016 where: short stacking energy: -67.129 Base-Backbone interact. energy: -0.319 local terms energy: -86.195973 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -252.017633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.017633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.017633 (E_RNA) where: Base-Base interactions energy: -147.803 where: short stacking energy: -79.771 Base-Backbone interact. energy: -0.741 local terms energy: -103.473797 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -19.236 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: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -218.919156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.919156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.919156 (E_RNA) where: Base-Base interactions energy: -121.842 where: short stacking energy: -70.150 Base-Backbone interact. energy: -0.182 local terms energy: -96.895938 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -219.046435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.046435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.046435 (E_RNA) where: Base-Base interactions energy: -131.686 where: short stacking energy: -58.785 Base-Backbone interact. energy: -0.017 local terms energy: -87.343415 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -10.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -180.880167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.880167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.880167 (E_RNA) where: Base-Base interactions energy: -102.708 where: short stacking energy: -60.064 Base-Backbone interact. energy: -1.283 local terms energy: -76.889650 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -132.949954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.949954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.949954 (E_RNA) where: Base-Base interactions energy: -53.308 where: short stacking energy: -53.308 Base-Backbone interact. energy: -0.701 local terms energy: -79.095832 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -193.089422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.089422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.089422 (E_RNA) where: Base-Base interactions energy: -112.537 where: short stacking energy: -47.974 Base-Backbone interact. energy: -0.266 local terms energy: -80.286068 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -16.017 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -176.236242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.236242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.236242 (E_RNA) where: Base-Base interactions energy: -97.240 where: short stacking energy: -43.375 Base-Backbone interact. energy: -0.374 local terms energy: -78.622451 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -0.751 tors. eta vs tors. theta energy: -4.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -310.395106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.395106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.395106 (E_RNA) where: Base-Base interactions energy: -193.171 where: short stacking energy: -80.208 Base-Backbone interact. energy: -2.735 local terms energy: -114.489865 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -254.539390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.539390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.539390 (E_RNA) where: Base-Base interactions energy: -141.586 where: short stacking energy: -78.358 Base-Backbone interact. energy: -0.981 local terms energy: -111.972036 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -258.729162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.729162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.729162 (E_RNA) where: Base-Base interactions energy: -150.468 where: short stacking energy: -66.122 Base-Backbone interact. energy: -0.274 local terms energy: -107.987385 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -212.165673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.165673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.165673 (E_RNA) where: Base-Base interactions energy: -121.762 where: short stacking energy: -59.351 Base-Backbone interact. energy: -0.241 local terms energy: -90.163090 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -9.893 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: 12 Temperature: 1.100000 Total energy: -226.858738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.858738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.858738 (E_RNA) where: Base-Base interactions energy: -134.288 where: short stacking energy: -77.505 Base-Backbone interact. energy: -0.248 local terms energy: -92.459895 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -15.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -205.984559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.984559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.984559 (E_RNA) where: Base-Base interactions energy: -114.470 where: short stacking energy: -52.066 Base-Backbone interact. energy: 1.956 local terms energy: -93.471380 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -4.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -128.412731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.412731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.412731 (E_RNA) where: Base-Base interactions energy: -47.408 where: short stacking energy: -30.021 Base-Backbone interact. energy: 0.195 local terms energy: -81.199997 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: 0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -175.023998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.023998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.023998 (E_RNA) where: Base-Base interactions energy: -80.342 where: short stacking energy: -52.037 Base-Backbone interact. energy: -1.974 local terms energy: -93.214356 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -215.420690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.420690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.420690 (E_RNA) where: Base-Base interactions energy: -126.892 where: short stacking energy: -52.783 Base-Backbone interact. energy: 0.555 local terms energy: -89.083362 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -10.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -189.312631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.312631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.312631 (E_RNA) where: Base-Base interactions energy: -113.841 where: short stacking energy: -46.932 Base-Backbone interact. energy: -2.208 local terms energy: -73.263183 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -312.004353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.004353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.004353 (E_RNA) where: Base-Base interactions energy: -197.790 where: short stacking energy: -79.767 Base-Backbone interact. energy: -2.240 local terms energy: -111.973555 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -19.706 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: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -264.238325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.238325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.238325 (E_RNA) where: Base-Base interactions energy: -141.071 where: short stacking energy: -79.393 Base-Backbone interact. energy: -0.341 local terms energy: -122.826224 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -19.649 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: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -219.518877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.518877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.518877 (E_RNA) where: Base-Base interactions energy: -119.560 where: short stacking energy: -61.214 Base-Backbone interact. energy: -0.730 local terms energy: -99.229195 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -13.420 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: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -241.278617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.278617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.278617 (E_RNA) where: Base-Base interactions energy: -142.444 where: short stacking energy: -74.028 Base-Backbone interact. energy: -1.872 local terms energy: -96.962091 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -216.124907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.124907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.124907 (E_RNA) where: Base-Base interactions energy: -121.296 where: short stacking energy: -61.014 Base-Backbone interact. energy: -0.466 local terms energy: -94.362618 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -10.262 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -13.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -240.846677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.846677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.846677 (E_RNA) where: Base-Base interactions energy: -148.771 where: short stacking energy: -63.647 Base-Backbone interact. energy: -0.217 local terms energy: -91.859546 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -6.621 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: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -139.270788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.270788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.270788 (E_RNA) where: Base-Base interactions energy: -59.200 where: short stacking energy: -41.115 Base-Backbone interact. energy: -0.917 local terms energy: -79.154057 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -7.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -227.048830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.048830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.048830 (E_RNA) where: Base-Base interactions energy: -137.385 where: short stacking energy: -49.548 Base-Backbone interact. energy: -1.491 local terms energy: -88.172364 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -146.120973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.120973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.120973 (E_RNA) where: Base-Base interactions energy: -71.443 where: short stacking energy: -44.424 Base-Backbone interact. energy: 0.713 local terms energy: -76.693276 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -190.956638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.956638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.956638 (E_RNA) where: Base-Base interactions energy: -112.993 where: short stacking energy: -66.132 Base-Backbone interact. energy: -0.170 local terms energy: -77.793736 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -301.379242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.379242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.379242 (E_RNA) where: Base-Base interactions energy: -190.187 where: short stacking energy: -92.363 Base-Backbone interact. energy: -1.903 local terms energy: -109.289071 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -20.637 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: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -263.365192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.365192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.365192 (E_RNA) where: Base-Base interactions energy: -139.379 where: short stacking energy: -90.763 Base-Backbone interact. energy: 0.515 local terms energy: -124.501147 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -24.534 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: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -289.403730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.403730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.403730 (E_RNA) where: Base-Base interactions energy: -194.670 where: short stacking energy: -76.483 Base-Backbone interact. energy: -0.505 local terms energy: -94.228074 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -13.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -230.611176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.611176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.611176 (E_RNA) where: Base-Base interactions energy: -121.676 where: short stacking energy: -60.905 Base-Backbone interact. energy: -0.913 local terms energy: -108.129526 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -13.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -236.334422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.334422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.334422 (E_RNA) where: Base-Base interactions energy: -137.104 where: short stacking energy: -60.147 Base-Backbone interact. energy: -3.083 local terms energy: -96.147549 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -214.553674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.553674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.553674 (E_RNA) where: Base-Base interactions energy: -127.661 where: short stacking energy: -59.153 Base-Backbone interact. energy: 1.594 local terms energy: -88.486841 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -9.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -222.753787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.753787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.753787 (E_RNA) where: Base-Base interactions energy: -127.348 where: short stacking energy: -53.278 Base-Backbone interact. energy: -0.255 local terms energy: -95.151376 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -10.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -135.438668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.438668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.438668 (E_RNA) where: Base-Base interactions energy: -57.379 where: short stacking energy: -37.900 Base-Backbone interact. energy: 0.779 local terms energy: -79.369588 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -2.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -203.392305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.392305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.392305 (E_RNA) where: Base-Base interactions energy: -121.310 where: short stacking energy: -48.514 Base-Backbone interact. energy: -0.474 local terms energy: -81.608399 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -5.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -147.585999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.585999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.585999 (E_RNA) where: Base-Base interactions energy: -70.463 where: short stacking energy: -38.048 Base-Backbone interact. energy: -2.675 local terms energy: -74.644759 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -298.765303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.765303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.765303 (E_RNA) where: Base-Base interactions energy: -189.831 where: short stacking energy: -84.324 Base-Backbone interact. energy: -2.151 local terms energy: -106.783973 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -310.409390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.409390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.409390 (E_RNA) where: Base-Base interactions energy: -203.869 where: short stacking energy: -75.629 Base-Backbone interact. energy: 1.433 local terms energy: -107.973535 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -17.862 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: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -246.798102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.798102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.798102 (E_RNA) where: Base-Base interactions energy: -139.290 where: short stacking energy: -83.451 Base-Backbone interact. energy: -0.303 local terms energy: -108.252088 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -243.606920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.606920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.606920 (E_RNA) where: Base-Base interactions energy: -149.088 where: short stacking energy: -71.111 Base-Backbone interact. energy: -0.089 local terms energy: -94.430163 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -14.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -228.744525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.744525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.744525 (E_RNA) where: Base-Base interactions energy: -143.391 where: short stacking energy: -61.366 Base-Backbone interact. energy: -1.008 local terms energy: -84.346458 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -12.489 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: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -226.080158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.080158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.080158 (E_RNA) where: Base-Base interactions energy: -142.667 where: short stacking energy: -60.155 Base-Backbone interact. energy: -0.718 local terms energy: -82.694905 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -206.057709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.057709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.057709 (E_RNA) where: Base-Base interactions energy: -118.766 where: short stacking energy: -70.116 Base-Backbone interact. energy: -0.408 local terms energy: -89.317820 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -15.179 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: 2.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -206.230646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.230646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.230646 (E_RNA) where: Base-Base interactions energy: -115.730 where: short stacking energy: -59.944 Base-Backbone interact. energy: 1.018 local terms energy: -91.518132 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -10.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -119.718468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.718468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.718468 (E_RNA) where: Base-Base interactions energy: -40.496 where: short stacking energy: -37.167 Base-Backbone interact. energy: -1.034 local terms energy: -78.188962 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -137.930636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.930636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.930636 (E_RNA) where: Base-Base interactions energy: -71.900 where: short stacking energy: -37.377 Base-Backbone interact. energy: -1.189 local terms energy: -67.063730 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: 2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -325.284041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.284041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.284041 (E_RNA) where: Base-Base interactions energy: -215.993 where: short stacking energy: -91.701 Base-Backbone interact. energy: -0.863 local terms energy: -108.427649 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -280.164516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.164516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.164516 (E_RNA) where: Base-Base interactions energy: -177.689 where: short stacking energy: -72.153 Base-Backbone interact. energy: -1.980 local terms energy: -100.922262 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -266.277258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.277258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.277258 (E_RNA) where: Base-Base interactions energy: -162.923 where: short stacking energy: -75.709 Base-Backbone interact. energy: -0.304 local terms energy: -103.050870 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -13.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -226.077599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.077599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.077599 (E_RNA) where: Base-Base interactions energy: -124.853 where: short stacking energy: -68.568 Base-Backbone interact. energy: -0.249 local terms energy: -100.975821 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -14.450 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: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -256.042488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.042488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.042488 (E_RNA) where: Base-Base interactions energy: -169.109 where: short stacking energy: -64.792 Base-Backbone interact. energy: 0.589 local terms energy: -87.522244 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -201.245944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.245944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.245944 (E_RNA) where: Base-Base interactions energy: -101.285 where: short stacking energy: -53.399 Base-Backbone interact. energy: -0.416 local terms energy: -99.545230 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -9.803 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: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -225.110682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.110682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.110682 (E_RNA) where: Base-Base interactions energy: -134.554 where: short stacking energy: -62.786 Base-Backbone interact. energy: -0.604 local terms energy: -89.953444 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -193.470569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.470569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.470569 (E_RNA) where: Base-Base interactions energy: -112.569 where: short stacking energy: -47.857 Base-Backbone interact. energy: -0.976 local terms energy: -80.326751 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -117.678352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.678352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.678352 (E_RNA) where: Base-Base interactions energy: -44.982 where: short stacking energy: -44.982 Base-Backbone interact. energy: -0.111 local terms energy: -72.585511 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -119.724099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.724099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.724099 (E_RNA) where: Base-Base interactions energy: -52.448 where: short stacking energy: -48.968 Base-Backbone interact. energy: -0.555 local terms energy: -68.943694 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -2.383 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -337.472523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.472523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.472523 (E_RNA) where: Base-Base interactions energy: -234.041 where: short stacking energy: -89.780 Base-Backbone interact. energy: -0.271 local terms energy: -103.160175 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -13.786 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: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -277.145421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.145421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.145421 (E_RNA) where: Base-Base interactions energy: -177.021 where: short stacking energy: -78.750 Base-Backbone interact. energy: -0.480 local terms energy: -99.644671 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -18.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -256.111943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.111943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.111943 (E_RNA) where: Base-Base interactions energy: -154.551 where: short stacking energy: -62.091 Base-Backbone interact. energy: -0.366 local terms energy: -101.194210 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -15.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -264.828103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.828103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.828103 (E_RNA) where: Base-Base interactions energy: -170.284 where: short stacking energy: -82.980 Base-Backbone interact. energy: -0.013 local terms energy: -94.656315 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -226.760296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.760296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.760296 (E_RNA) where: Base-Base interactions energy: -133.106 where: short stacking energy: -64.801 Base-Backbone interact. energy: -0.269 local terms energy: -93.385768 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -231.008406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.008406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.008406 (E_RNA) where: Base-Base interactions energy: -140.934 where: short stacking energy: -67.297 Base-Backbone interact. energy: 0.423 local terms energy: -90.497228 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -10.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -168.512483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.512483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.512483 (E_RNA) where: Base-Base interactions energy: -88.720 where: short stacking energy: -47.183 Base-Backbone interact. energy: -0.817 local terms energy: -78.975871 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -140.384049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.384049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.384049 (E_RNA) where: Base-Base interactions energy: -57.571 where: short stacking energy: -40.127 Base-Backbone interact. energy: 0.482 local terms energy: -83.294955 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -1.742 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: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -185.518498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.518498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.518498 (E_RNA) where: Base-Base interactions energy: -96.932 where: short stacking energy: -51.270 Base-Backbone interact. energy: 0.483 local terms energy: -89.457673 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -152.690740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.690740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.690740 (E_RNA) where: Base-Base interactions energy: -69.239 where: short stacking energy: -37.026 Base-Backbone interact. energy: -1.240 local terms energy: -82.219573 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -343.700303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.700303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.700303 (E_RNA) where: Base-Base interactions energy: -235.791 where: short stacking energy: -89.584 Base-Backbone interact. energy: -0.543 local terms energy: -107.366746 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -303.429782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.429782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.429782 (E_RNA) where: Base-Base interactions energy: -187.923 where: short stacking energy: -85.706 Base-Backbone interact. energy: -0.577 local terms energy: -114.929433 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -23.127 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: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -264.498942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.498942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.498942 (E_RNA) where: Base-Base interactions energy: -152.540 where: short stacking energy: -84.669 Base-Backbone interact. energy: -0.629 local terms energy: -111.330355 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -21.831 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: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -231.250830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.250830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.250830 (E_RNA) where: Base-Base interactions energy: -135.434 where: short stacking energy: -71.707 Base-Backbone interact. energy: -0.092 local terms energy: -95.724974 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -8.176 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: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -220.324559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.324559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.324559 (E_RNA) where: Base-Base interactions energy: -120.085 where: short stacking energy: -66.111 Base-Backbone interact. energy: -1.953 local terms energy: -98.286739 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -14.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -209.074541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.074541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.074541 (E_RNA) where: Base-Base interactions energy: -124.530 where: short stacking energy: -63.632 Base-Backbone interact. energy: -0.242 local terms energy: -84.302926 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -10.927 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: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -148.556847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.556847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.556847 (E_RNA) where: Base-Base interactions energy: -58.058 where: short stacking energy: -55.907 Base-Backbone interact. energy: -0.291 local terms energy: -90.223190 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -5.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -153.998015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.998015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.998015 (E_RNA) where: Base-Base interactions energy: -75.612 where: short stacking energy: -40.468 Base-Backbone interact. energy: -0.394 local terms energy: -77.991992 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: 2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -207.711147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.711147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.711147 (E_RNA) where: Base-Base interactions energy: -117.780 where: short stacking energy: -68.547 Base-Backbone interact. energy: 0.442 local terms energy: -90.860559 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -14.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -149.369074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.369074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.369074 (E_RNA) where: Base-Base interactions energy: -80.445 where: short stacking energy: -40.167 Base-Backbone interact. energy: -0.806 local terms energy: -68.117596 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -321.749717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.749717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.749717 (E_RNA) where: Base-Base interactions energy: -216.282 where: short stacking energy: -81.935 Base-Backbone interact. energy: -0.799 local terms energy: -104.668361 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -19.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -281.562768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.562768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.562768 (E_RNA) where: Base-Base interactions energy: -167.626 where: short stacking energy: -89.318 Base-Backbone interact. energy: -0.028 local terms energy: -113.909583 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -18.704 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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -290.232216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.232216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.232216 (E_RNA) where: Base-Base interactions energy: -176.026 where: short stacking energy: -90.971 Base-Backbone interact. energy: -1.066 local terms energy: -113.140368 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -233.925928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.925928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.925928 (E_RNA) where: Base-Base interactions energy: -139.568 where: short stacking energy: -86.555 Base-Backbone interact. energy: -0.022 local terms energy: -94.335749 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -214.888853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.888853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.888853 (E_RNA) where: Base-Base interactions energy: -121.138 where: short stacking energy: -75.142 Base-Backbone interact. energy: -0.909 local terms energy: -93.235641 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -9.300 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: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -186.061687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.061687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.061687 (E_RNA) where: Base-Base interactions energy: -99.433 where: short stacking energy: -62.078 Base-Backbone interact. energy: 0.473 local terms energy: -87.198972 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -8.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -215.507870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.507870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.507870 (E_RNA) where: Base-Base interactions energy: -119.637 where: short stacking energy: -57.869 Base-Backbone interact. energy: -0.461 local terms energy: -100.156687 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -11.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.747 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -213.876186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.876186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.876186 (E_RNA) where: Base-Base interactions energy: -125.854 where: short stacking energy: -77.832 Base-Backbone interact. energy: -0.175 local terms energy: -89.575949 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -153.374961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.374961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.374961 (E_RNA) where: Base-Base interactions energy: -73.653 where: short stacking energy: -53.265 Base-Backbone interact. energy: 2.008 local terms energy: -81.730306 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -98.826923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.826923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.826923 (E_RNA) where: Base-Base interactions energy: -32.518 where: short stacking energy: -22.398 Base-Backbone interact. energy: -0.786 local terms energy: -65.523284 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: 9.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -324.820210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.820210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.820210 (E_RNA) where: Base-Base interactions energy: -211.652 where: short stacking energy: -96.129 Base-Backbone interact. energy: -0.592 local terms energy: -112.576367 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -18.453 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: 20 Temperature: 0.950000 Total energy: -298.853104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.853104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.853104 (E_RNA) where: Base-Base interactions energy: -185.521 where: short stacking energy: -91.561 Base-Backbone interact. energy: -0.053 local terms energy: -113.279779 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -19.905 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -288.007633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.007633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.007633 (E_RNA) where: Base-Base interactions energy: -181.630 where: short stacking energy: -80.841 Base-Backbone interact. energy: 0.188 local terms energy: -106.566375 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -225.985229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.985229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.985229 (E_RNA) where: Base-Base interactions energy: -124.344 where: short stacking energy: -68.337 Base-Backbone interact. energy: -1.692 local terms energy: -99.949624 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -11.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -224.639522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.639522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.639522 (E_RNA) where: Base-Base interactions energy: -128.126 where: short stacking energy: -61.756 Base-Backbone interact. energy: -0.572 local terms energy: -95.941821 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -13.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -246.005887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.005887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.005887 (E_RNA) where: Base-Base interactions energy: -155.927 where: short stacking energy: -68.686 Base-Backbone interact. energy: -0.773 local terms energy: -89.305552 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -13.272 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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -203.592252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.592252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.592252 (E_RNA) where: Base-Base interactions energy: -128.072 where: short stacking energy: -72.552 Base-Backbone interact. energy: -0.188 local terms energy: -79.474650 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -9.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -213.029421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.029421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.029421 (E_RNA) where: Base-Base interactions energy: -138.244 where: short stacking energy: -56.769 Base-Backbone interact. energy: -0.328 local terms energy: -74.472803 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -126.699364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.699364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.699364 (E_RNA) where: Base-Base interactions energy: -47.747 where: short stacking energy: -47.747 Base-Backbone interact. energy: -1.108 local terms energy: -78.884232 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -112.253194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.253194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.253194 (E_RNA) where: Base-Base interactions energy: -37.359 where: short stacking energy: -33.678 Base-Backbone interact. energy: -0.741 local terms energy: -74.509315 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -303.044220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.044220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.044220 (E_RNA) where: Base-Base interactions energy: -185.552 where: short stacking energy: -107.853 Base-Backbone interact. energy: -0.395 local terms energy: -117.097482 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -300.798257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.798257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.798257 (E_RNA) where: Base-Base interactions energy: -200.078 where: short stacking energy: -91.827 Base-Backbone interact. energy: -0.206 local terms energy: -100.514753 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -269.671612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.671612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.671612 (E_RNA) where: Base-Base interactions energy: -167.253 where: short stacking energy: -88.087 Base-Backbone interact. energy: -0.829 local terms energy: -101.589471 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -273.426212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.426212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.426212 (E_RNA) where: Base-Base interactions energy: -169.143 where: short stacking energy: -73.646 Base-Backbone interact. energy: -1.255 local terms energy: -103.032625 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -225.009020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.009020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.009020 (E_RNA) where: Base-Base interactions energy: -137.238 where: short stacking energy: -64.906 Base-Backbone interact. energy: -0.246 local terms energy: -87.524531 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -239.788733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.788733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.788733 (E_RNA) where: Base-Base interactions energy: -154.283 where: short stacking energy: -77.740 Base-Backbone interact. energy: 2.182 local terms energy: -88.534994 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -12.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -199.036855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.036855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.036855 (E_RNA) where: Base-Base interactions energy: -104.050 where: short stacking energy: -51.637 Base-Backbone interact. energy: 0.164 local terms energy: -95.149956 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -7.361 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: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -215.160326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.160326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.160326 (E_RNA) where: Base-Base interactions energy: -136.970 where: short stacking energy: -76.722 Base-Backbone interact. energy: -0.211 local terms energy: -78.068170 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -11.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -116.934625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.934625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.934625 (E_RNA) where: Base-Base interactions energy: -35.970 where: short stacking energy: -35.335 Base-Backbone interact. energy: -0.249 local terms energy: -80.714660 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -4.442 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: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -118.945876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.945876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.945876 (E_RNA) where: Base-Base interactions energy: -40.884 where: short stacking energy: -33.612 Base-Backbone interact. energy: 0.275 local terms energy: -78.336792 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -283.123190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.123190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.123190 (E_RNA) where: Base-Base interactions energy: -173.869 where: short stacking energy: -83.235 Base-Backbone interact. energy: -0.322 local terms energy: -108.931416 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -308.397121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.397121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.397121 (E_RNA) where: Base-Base interactions energy: -201.413 where: short stacking energy: -92.433 Base-Backbone interact. energy: -0.430 local terms energy: -107.602387 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -17.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -274.153371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.153371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.153371 (E_RNA) where: Base-Base interactions energy: -160.845 where: short stacking energy: -71.600 Base-Backbone interact. energy: -0.071 local terms energy: -113.236868 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -273.447257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.447257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.447257 (E_RNA) where: Base-Base interactions energy: -170.888 where: short stacking energy: -78.661 Base-Backbone interact. energy: -3.785 local terms energy: -98.773831 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -244.811083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.811083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.811083 (E_RNA) where: Base-Base interactions energy: -144.968 where: short stacking energy: -63.949 Base-Backbone interact. energy: -0.577 local terms energy: -99.675222 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -202.646428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.646428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.646428 (E_RNA) where: Base-Base interactions energy: -115.190 where: short stacking energy: -67.892 Base-Backbone interact. energy: -1.080 local terms energy: -86.376171 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -8.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -217.774293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.774293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.774293 (E_RNA) where: Base-Base interactions energy: -118.619 where: short stacking energy: -64.604 Base-Backbone interact. energy: 0.084 local terms energy: -99.238856 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -9.923 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: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -187.776715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.776715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.776715 (E_RNA) where: Base-Base interactions energy: -115.932 where: short stacking energy: -48.532 Base-Backbone interact. energy: 2.186 local terms energy: -74.030056 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -7.710 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -128.839560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.839560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.839560 (E_RNA) where: Base-Base interactions energy: -53.353 where: short stacking energy: -44.063 Base-Backbone interact. energy: 1.246 local terms energy: -78.615714 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -110.350681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.350681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.350681 (E_RNA) where: Base-Base interactions energy: -40.897 where: short stacking energy: -36.506 Base-Backbone interact. energy: -0.573 local terms energy: -68.880639 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: 2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -283.587983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.587983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.587983 (E_RNA) where: Base-Base interactions energy: -171.757 where: short stacking energy: -81.016 Base-Backbone interact. energy: -0.230 local terms energy: -111.600842 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -298.225357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.225357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.225357 (E_RNA) where: Base-Base interactions energy: -183.558 where: short stacking energy: -91.189 Base-Backbone interact. energy: -0.432 local terms energy: -114.299332 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -262.114643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.114643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.114643 (E_RNA) where: Base-Base interactions energy: -157.422 where: short stacking energy: -63.002 Base-Backbone interact. energy: -0.664 local terms energy: -104.028894 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -11.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -277.995530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.995530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.995530 (E_RNA) where: Base-Base interactions energy: -176.929 where: short stacking energy: -85.581 Base-Backbone interact. energy: -3.115 local terms energy: -97.952089 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -239.649140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.649140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.649140 (E_RNA) where: Base-Base interactions energy: -154.696 where: short stacking energy: -63.331 Base-Backbone interact. energy: 0.822 local terms energy: -85.775406 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -9.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -225.161956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.161956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.161956 (E_RNA) where: Base-Base interactions energy: -129.812 where: short stacking energy: -60.227 Base-Backbone interact. energy: -0.440 local terms energy: -95.344421 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -193.779406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.779406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.779406 (E_RNA) where: Base-Base interactions energy: -101.703 where: short stacking energy: -56.185 Base-Backbone interact. energy: -0.568 local terms energy: -91.508425 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -7.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -206.430355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.430355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.430355 (E_RNA) where: Base-Base interactions energy: -120.999 where: short stacking energy: -52.707 Base-Backbone interact. energy: -0.354 local terms energy: -85.478384 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -117.948193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.948193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.948193 (E_RNA) where: Base-Base interactions energy: -41.906 where: short stacking energy: -41.906 Base-Backbone interact. energy: 3.100 local terms energy: -79.530854 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -7.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -131.807716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.807716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.807716 (E_RNA) where: Base-Base interactions energy: -68.710 where: short stacking energy: -44.290 Base-Backbone interact. energy: -0.224 local terms energy: -62.873679 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -4.133 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -298.169956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.169956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.169956 (E_RNA) where: Base-Base interactions energy: -186.377 where: short stacking energy: -86.902 Base-Backbone interact. energy: -0.395 local terms energy: -111.397272 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -15.806 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: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -281.282925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.282925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.282925 (E_RNA) where: Base-Base interactions energy: -175.405 where: short stacking energy: -71.709 Base-Backbone interact. energy: -1.122 local terms energy: -104.756584 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -11.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -273.477641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.477641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.477641 (E_RNA) where: Base-Base interactions energy: -166.974 where: short stacking energy: -82.387 Base-Backbone interact. energy: -0.204 local terms energy: -106.300340 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -261.306149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.306149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.306149 (E_RNA) where: Base-Base interactions energy: -168.775 where: short stacking energy: -76.957 Base-Backbone interact. energy: 0.656 local terms energy: -93.187788 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -16.080 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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -249.246689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.246689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.246689 (E_RNA) where: Base-Base interactions energy: -150.736 where: short stacking energy: -74.185 Base-Backbone interact. energy: -0.802 local terms energy: -98.696136 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -224.677991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.677991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.677991 (E_RNA) where: Base-Base interactions energy: -129.213 where: short stacking energy: -67.423 Base-Backbone interact. energy: -0.945 local terms energy: -94.519829 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -195.378596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.378596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.378596 (E_RNA) where: Base-Base interactions energy: -117.914 where: short stacking energy: -72.356 Base-Backbone interact. energy: 0.334 local terms energy: -77.798003 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -6.204 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: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -204.036363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.036363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.036363 (E_RNA) where: Base-Base interactions energy: -118.197 where: short stacking energy: -71.204 Base-Backbone interact. energy: -0.922 local terms energy: -84.918036 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -7.407 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -15.997 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: 24 Temperature: 1.300000 Total energy: -129.054658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.054658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.054658 (E_RNA) where: Base-Base interactions energy: -47.818 where: short stacking energy: -39.846 Base-Backbone interact. energy: -0.191 local terms energy: -81.046107 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -6.500 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: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -123.538443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.538443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.538443 (E_RNA) where: Base-Base interactions energy: -41.600 where: short stacking energy: -38.108 Base-Backbone interact. energy: -0.574 local terms energy: -82.149984 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -309.023533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.023533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.023533 (E_RNA) where: Base-Base interactions energy: -196.218 where: short stacking energy: -95.881 Base-Backbone interact. energy: 0.619 local terms energy: -113.424512 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -20.013 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: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -278.185992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.185992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.185992 (E_RNA) where: Base-Base interactions energy: -162.878 where: short stacking energy: -72.280 Base-Backbone interact. energy: 0.219 local terms energy: -115.527038 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -19.911 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: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -269.349219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.349219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.349219 (E_RNA) where: Base-Base interactions energy: -163.039 where: short stacking energy: -82.791 Base-Backbone interact. energy: -1.388 local terms energy: -104.922237 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -12.450 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: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -258.265856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.265856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.265856 (E_RNA) where: Base-Base interactions energy: -162.903 where: short stacking energy: -71.342 Base-Backbone interact. energy: -0.496 local terms energy: -94.866776 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -242.758378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.758378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.758378 (E_RNA) where: Base-Base interactions energy: -140.311 where: short stacking energy: -65.863 Base-Backbone interact. energy: -2.694 local terms energy: -100.981029 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -12.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -246.433675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.433675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.433675 (E_RNA) where: Base-Base interactions energy: -150.437 where: short stacking energy: -75.946 Base-Backbone interact. energy: -0.257 local terms energy: -95.740498 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -15.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -198.714405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.714405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.714405 (E_RNA) where: Base-Base interactions energy: -115.266 where: short stacking energy: -52.458 Base-Backbone interact. energy: -0.728 local terms energy: -82.809857 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -193.513349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.513349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.513349 (E_RNA) where: Base-Base interactions energy: -103.639 where: short stacking energy: -57.853 Base-Backbone interact. energy: -1.893 local terms energy: -87.981643 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -114.943604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.943604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.943604 (E_RNA) where: Base-Base interactions energy: -49.258 where: short stacking energy: -27.871 Base-Backbone interact. energy: -0.228 local terms energy: -65.457776 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: 5.196 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: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -141.462946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.462946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.462946 (E_RNA) where: Base-Base interactions energy: -66.836 where: short stacking energy: -49.185 Base-Backbone interact. energy: -0.857 local terms energy: -74.242354 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -9.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -313.779232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.779232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.779232 (E_RNA) where: Base-Base interactions energy: -205.851 where: short stacking energy: -89.503 Base-Backbone interact. energy: -1.394 local terms energy: -106.533637 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -286.605993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.605993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.605993 (E_RNA) where: Base-Base interactions energy: -182.815 where: short stacking energy: -81.353 Base-Backbone interact. energy: 0.295 local terms energy: -105.421707 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -277.077493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.077493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.077493 (E_RNA) where: Base-Base interactions energy: -179.179 where: short stacking energy: -82.752 Base-Backbone interact. energy: -0.478 local terms energy: -97.421249 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -270.789734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.789734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.789734 (E_RNA) where: Base-Base interactions energy: -167.697 where: short stacking energy: -84.560 Base-Backbone interact. energy: -0.216 local terms energy: -103.695696 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -18.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -239.219884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.219884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.219884 (E_RNA) where: Base-Base interactions energy: -144.247 where: short stacking energy: -68.498 Base-Backbone interact. energy: 1.775 local terms energy: -96.747879 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -9.462 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: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -235.138249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.138249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.138249 (E_RNA) where: Base-Base interactions energy: -142.085 where: short stacking energy: -61.989 Base-Backbone interact. energy: -1.269 local terms energy: -94.030367 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -11.609 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: 2.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -196.345336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.345336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.345336 (E_RNA) where: Base-Base interactions energy: -106.830 where: short stacking energy: -54.645 Base-Backbone interact. energy: -0.197 local terms energy: -89.318022 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -6.186 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: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -211.447479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.447479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.447479 (E_RNA) where: Base-Base interactions energy: -125.081 where: short stacking energy: -63.691 Base-Backbone interact. energy: -0.144 local terms energy: -86.222164 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -155.708084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.708084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.708084 (E_RNA) where: Base-Base interactions energy: -75.460 where: short stacking energy: -43.494 Base-Backbone interact. energy: -0.095 local terms energy: -82.112214 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -117.067615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.067615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.067615 (E_RNA) where: Base-Base interactions energy: -41.381 where: short stacking energy: -37.025 Base-Backbone interact. energy: -0.627 local terms energy: -75.059447 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -14.898 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: 27 Temperature: 0.900000 Total energy: -314.379161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.379161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.379161 (E_RNA) where: Base-Base interactions energy: -200.164 where: short stacking energy: -96.099 Base-Backbone interact. energy: -0.337 local terms energy: -113.878270 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -20.441 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: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -279.883865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.883865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.883865 (E_RNA) where: Base-Base interactions energy: -162.991 where: short stacking energy: -87.087 Base-Backbone interact. energy: -1.130 local terms energy: -117.523417 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -291.833057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.833057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.833057 (E_RNA) where: Base-Base interactions energy: -188.502 where: short stacking energy: -67.022 Base-Backbone interact. energy: -0.356 local terms energy: -102.974574 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -271.126074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.126074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.126074 (E_RNA) where: Base-Base interactions energy: -173.609 where: short stacking energy: -76.933 Base-Backbone interact. energy: -0.497 local terms energy: -97.020898 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -19.772 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: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -270.044290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.044290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.044290 (E_RNA) where: Base-Base interactions energy: -170.573 where: short stacking energy: -72.196 Base-Backbone interact. energy: -0.165 local terms energy: -100.131139 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -11.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -240.734355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.734355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.734355 (E_RNA) where: Base-Base interactions energy: -156.260 where: short stacking energy: -56.591 Base-Backbone interact. energy: 1.306 local terms energy: -85.780591 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -5.445 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: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -237.758220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.758220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.758220 (E_RNA) where: Base-Base interactions energy: -140.275 where: short stacking energy: -55.711 Base-Backbone interact. energy: -0.552 local terms energy: -97.003370 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -9.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -211.856121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.856121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.856121 (E_RNA) where: Base-Base interactions energy: -125.095 where: short stacking energy: -78.688 Base-Backbone interact. energy: -0.229 local terms energy: -86.634413 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -14.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -132.104637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.104637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.104637 (E_RNA) where: Base-Base interactions energy: -64.042 where: short stacking energy: -52.292 Base-Backbone interact. energy: -0.166 local terms energy: -67.896748 where: bonds (distance) C4'-P energy: -8.608 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -10.291 flat angles P-C4'-P energy: -12.933 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -125.453312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.453312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.453312 (E_RNA) where: Base-Base interactions energy: -48.667 where: short stacking energy: -35.020 Base-Backbone interact. energy: -0.421 local terms energy: -76.365085 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -300.855879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.855879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.855879 (E_RNA) where: Base-Base interactions energy: -188.737 where: short stacking energy: -81.717 Base-Backbone interact. energy: -0.571 local terms energy: -111.548004 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -18.886 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: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -304.110248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.110248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.110248 (E_RNA) where: Base-Base interactions energy: -202.124 where: short stacking energy: -101.446 Base-Backbone interact. energy: -0.091 local terms energy: -101.895299 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -19.880 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -277.004635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.004635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.004635 (E_RNA) where: Base-Base interactions energy: -175.523 where: short stacking energy: -77.127 Base-Backbone interact. energy: -1.120 local terms energy: -100.360962 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -253.971478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.971478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.971478 (E_RNA) where: Base-Base interactions energy: -145.676 where: short stacking energy: -64.871 Base-Backbone interact. energy: -0.866 local terms energy: -107.429177 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -280.565580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.565580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.565580 (E_RNA) where: Base-Base interactions energy: -184.833 where: short stacking energy: -77.850 Base-Backbone interact. energy: -0.213 local terms energy: -95.519693 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -17.979 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: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -236.014144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.014144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.014144 (E_RNA) where: Base-Base interactions energy: -151.364 where: short stacking energy: -69.869 Base-Backbone interact. energy: -0.447 local terms energy: -84.202860 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -11.306 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: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -215.258429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.258429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.258429 (E_RNA) where: Base-Base interactions energy: -128.416 where: short stacking energy: -73.486 Base-Backbone interact. energy: -0.225 local terms energy: -86.616796 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -207.345739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.345739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.345739 (E_RNA) where: Base-Base interactions energy: -124.992 where: short stacking energy: -51.845 Base-Backbone interact. energy: -0.756 local terms energy: -81.597512 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -4.768 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: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -124.912021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.912021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.912021 (E_RNA) where: Base-Base interactions energy: -49.429 where: short stacking energy: -44.776 Base-Backbone interact. energy: -0.135 local terms energy: -75.667762 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -108.431963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.431963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.431963 (E_RNA) where: Base-Base interactions energy: -53.196 where: short stacking energy: -50.354 Base-Backbone interact. energy: 2.417 local terms energy: -60.334499 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.681 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -306.127561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.127561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.127561 (E_RNA) where: Base-Base interactions energy: -202.896 where: short stacking energy: -86.671 Base-Backbone interact. energy: -0.578 local terms energy: -102.652814 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -298.187224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.187224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.187224 (E_RNA) where: Base-Base interactions energy: -187.185 where: short stacking energy: -94.383 Base-Backbone interact. energy: -0.105 local terms energy: -110.897350 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -272.670390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.670390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.670390 (E_RNA) where: Base-Base interactions energy: -171.258 where: short stacking energy: -89.369 Base-Backbone interact. energy: 0.007 local terms energy: -101.654893 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -296.222652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.222652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.222652 (E_RNA) where: Base-Base interactions energy: -194.666 where: short stacking energy: -96.688 Base-Backbone interact. energy: -0.439 local terms energy: -101.117749 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -13.944 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -226.583534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.583534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.583534 (E_RNA) where: Base-Base interactions energy: -130.172 where: short stacking energy: -73.129 Base-Backbone interact. energy: -1.058 local terms energy: -95.353851 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -16.355 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: 29 Temperature: 1.150000 Total energy: -223.895650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.895650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.895650 (E_RNA) where: Base-Base interactions energy: -139.402 where: short stacking energy: -73.882 Base-Backbone interact. energy: 0.665 local terms energy: -85.158406 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -11.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -237.682788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.682788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.682788 (E_RNA) where: Base-Base interactions energy: -142.206 where: short stacking energy: -61.550 Base-Backbone interact. energy: -0.240 local terms energy: -95.236328 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -204.398894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.398894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.398894 (E_RNA) where: Base-Base interactions energy: -132.798 where: short stacking energy: -53.163 Base-Backbone interact. energy: -1.562 local terms energy: -70.500817 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -144.738982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.738982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.738982 (E_RNA) where: Base-Base interactions energy: -59.667 where: short stacking energy: -43.481 Base-Backbone interact. energy: -0.097 local terms energy: -84.974563 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -3.850 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: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -112.398128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.398128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.398128 (E_RNA) where: Base-Base interactions energy: -53.986 where: short stacking energy: -41.739 Base-Backbone interact. energy: 6.220 local terms energy: -64.632139 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: 0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -314.766730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.766730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.766730 (E_RNA) where: Base-Base interactions energy: -202.632 where: short stacking energy: -78.648 Base-Backbone interact. energy: -1.506 local terms energy: -110.628660 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -292.826110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.826110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.826110 (E_RNA) where: Base-Base interactions energy: -191.589 where: short stacking energy: -85.690 Base-Backbone interact. energy: -0.480 local terms energy: -100.757618 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -306.838588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.838588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.838588 (E_RNA) where: Base-Base interactions energy: -197.768 where: short stacking energy: -83.840 Base-Backbone interact. energy: -1.336 local terms energy: -107.734246 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -265.599160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.599160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.599160 (E_RNA) where: Base-Base interactions energy: -152.796 where: short stacking energy: -74.001 Base-Backbone interact. energy: -0.877 local terms energy: -111.926131 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -254.646944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.646944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.646944 (E_RNA) where: Base-Base interactions energy: -160.728 where: short stacking energy: -81.392 Base-Backbone interact. energy: 0.382 local terms energy: -96.139516 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -15.282 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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -212.149806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.149806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.149806 (E_RNA) where: Base-Base interactions energy: -127.166 where: short stacking energy: -49.740 Base-Backbone interact. energy: -0.204 local terms energy: -84.779914 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -1.083 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: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -212.714842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.714842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.714842 (E_RNA) where: Base-Base interactions energy: -118.742 where: short stacking energy: -53.833 Base-Backbone interact. energy: -0.334 local terms energy: -93.639120 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -13.432 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: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -220.594025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.594025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.594025 (E_RNA) where: Base-Base interactions energy: -141.367 where: short stacking energy: -65.028 Base-Backbone interact. energy: -0.791 local terms energy: -78.596908 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -13.134 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: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -131.974681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.974681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.974681 (E_RNA) where: Base-Base interactions energy: -41.602 where: short stacking energy: -35.921 Base-Backbone interact. energy: -0.088 local terms energy: -91.825763 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -174.381241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.381241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.381241 (E_RNA) where: Base-Base interactions energy: -103.033 where: short stacking energy: -58.000 Base-Backbone interact. energy: 3.177 local terms energy: -74.524914 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -302.970409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.970409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.970409 (E_RNA) where: Base-Base interactions energy: -194.939 where: short stacking energy: -75.207 Base-Backbone interact. energy: -0.132 local terms energy: -107.899952 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -335.985807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.985807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.985807 (E_RNA) where: Base-Base interactions energy: -221.870 where: short stacking energy: -103.183 Base-Backbone interact. energy: -0.336 local terms energy: -113.779708 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -294.465779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.465779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.465779 (E_RNA) where: Base-Base interactions energy: -184.311 where: short stacking energy: -84.967 Base-Backbone interact. energy: -0.660 local terms energy: -110.189685 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -273.716663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.716663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.716663 (E_RNA) where: Base-Base interactions energy: -171.094 where: short stacking energy: -86.092 Base-Backbone interact. energy: -1.382 local terms energy: -101.240395 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -14.790 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: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -251.729858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.729858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.729858 (E_RNA) where: Base-Base interactions energy: -166.637 where: short stacking energy: -70.506 Base-Backbone interact. energy: -0.697 local terms energy: -84.395235 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -9.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -235.891133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.891133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.891133 (E_RNA) where: Base-Base interactions energy: -144.278 where: short stacking energy: -78.983 Base-Backbone interact. energy: -0.136 local terms energy: -91.477017 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -15.277 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: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -201.851917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.851917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.851917 (E_RNA) where: Base-Base interactions energy: -113.580 where: short stacking energy: -54.508 Base-Backbone interact. energy: -0.060 local terms energy: -88.678135 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -9.441 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -12.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -194.545540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.545540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.545540 (E_RNA) where: Base-Base interactions energy: -113.860 where: short stacking energy: -53.914 Base-Backbone interact. energy: -0.964 local terms energy: -83.164525 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -14.941 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: 3.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -121.680845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.680845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.680845 (E_RNA) where: Base-Base interactions energy: -50.780 where: short stacking energy: -45.884 Base-Backbone interact. energy: 2.052 local terms energy: -73.575982 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -177.614804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.614804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.614804 (E_RNA) where: Base-Base interactions energy: -93.513 where: short stacking energy: -47.047 Base-Backbone interact. energy: -0.292 local terms energy: -83.809121 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -357.299566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.299566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.299566 (E_RNA) where: Base-Base interactions energy: -235.288 where: short stacking energy: -103.342 Base-Backbone interact. energy: -0.617 local terms energy: -121.394771 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -304.159753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.159753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.159753 (E_RNA) where: Base-Base interactions energy: -192.858 where: short stacking energy: -74.554 Base-Backbone interact. energy: -0.910 local terms energy: -110.392506 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -292.643592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.643592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.643592 (E_RNA) where: Base-Base interactions energy: -192.757 where: short stacking energy: -82.387 Base-Backbone interact. energy: -1.037 local terms energy: -98.850002 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -274.191740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.191740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.191740 (E_RNA) where: Base-Base interactions energy: -162.832 where: short stacking energy: -77.971 Base-Backbone interact. energy: 2.299 local terms energy: -113.659280 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -17.572 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: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -227.377915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.377915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.377915 (E_RNA) where: Base-Base interactions energy: -131.609 where: short stacking energy: -78.399 Base-Backbone interact. energy: -1.034 local terms energy: -94.734787 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -243.810495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.810495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.810495 (E_RNA) where: Base-Base interactions energy: -156.200 where: short stacking energy: -69.993 Base-Backbone interact. energy: -1.025 local terms energy: -86.994468 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -7.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -192.773373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.773373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.773373 (E_RNA) where: Base-Base interactions energy: -106.033 where: short stacking energy: -59.271 Base-Backbone interact. energy: 0.325 local terms energy: -87.065657 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -206.054111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.054111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.054111 (E_RNA) where: Base-Base interactions energy: -127.870 where: short stacking energy: -61.322 Base-Backbone interact. energy: -0.876 local terms energy: -77.308429 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -171.037710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.037710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.037710 (E_RNA) where: Base-Base interactions energy: -93.889 where: short stacking energy: -46.535 Base-Backbone interact. energy: -0.413 local terms energy: -79.381263 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: 3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -108.080058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.080058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.080058 (E_RNA) where: Base-Base interactions energy: -34.794 where: short stacking energy: -31.786 Base-Backbone interact. energy: -0.571 local terms energy: -73.214871 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: 1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -345.101308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.101308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.101308 (E_RNA) where: Base-Base interactions energy: -228.348 where: short stacking energy: -103.541 Base-Backbone interact. energy: -0.889 local terms energy: -117.356223 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -287.353762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.353762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.353762 (E_RNA) where: Base-Base interactions energy: -185.666 where: short stacking energy: -81.223 Base-Backbone interact. energy: -1.448 local terms energy: -100.239672 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -15.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -282.923500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.923500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.923500 (E_RNA) where: Base-Base interactions energy: -182.622 where: short stacking energy: -85.900 Base-Backbone interact. energy: -0.991 local terms energy: -99.310915 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -15.401 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: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -261.460511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.460511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.460511 (E_RNA) where: Base-Base interactions energy: -157.133 where: short stacking energy: -82.720 Base-Backbone interact. energy: -1.625 local terms energy: -102.702019 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -264.108998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.108998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.108998 (E_RNA) where: Base-Base interactions energy: -162.689 where: short stacking energy: -70.082 Base-Backbone interact. energy: -0.285 local terms energy: -101.436919 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -16.258 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: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -239.490499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.490499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.490499 (E_RNA) where: Base-Base interactions energy: -143.264 where: short stacking energy: -71.013 Base-Backbone interact. energy: -0.638 local terms energy: -95.588529 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -12.993 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: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -200.088598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.088598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.088598 (E_RNA) where: Base-Base interactions energy: -110.117 where: short stacking energy: -68.794 Base-Backbone interact. energy: -0.032 local terms energy: -89.939037 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -203.721713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.721713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.721713 (E_RNA) where: Base-Base interactions energy: -116.571 where: short stacking energy: -61.713 Base-Backbone interact. energy: -0.235 local terms energy: -86.915761 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -173.872014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.872014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.872014 (E_RNA) where: Base-Base interactions energy: -102.869 where: short stacking energy: -47.152 Base-Backbone interact. energy: -1.139 local terms energy: -71.208084 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -131.926209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.926209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.926209 (E_RNA) where: Base-Base interactions energy: -54.586 where: short stacking energy: -45.710 Base-Backbone interact. energy: -0.911 local terms energy: -76.429068 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -2.708 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: 34 Temperature: 0.900000 Total energy: -342.737784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.737784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.737784 (E_RNA) where: Base-Base interactions energy: -240.351 where: short stacking energy: -104.935 Base-Backbone interact. energy: -0.237 local terms energy: -102.848539 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -303.291754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.291754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.291754 (E_RNA) where: Base-Base interactions energy: -198.926 where: short stacking energy: -89.332 Base-Backbone interact. energy: 1.039 local terms energy: -105.403984 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -268.166126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.166126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.166126 (E_RNA) where: Base-Base interactions energy: -176.543 where: short stacking energy: -76.500 Base-Backbone interact. energy: 1.471 local terms energy: -93.319922 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -12.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -263.828892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.828892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.828892 (E_RNA) where: Base-Base interactions energy: -159.137 where: short stacking energy: -81.854 Base-Backbone interact. energy: -1.001 local terms energy: -103.691437 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -20.614 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: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -267.727193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.727193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.727193 (E_RNA) where: Base-Base interactions energy: -164.359 where: short stacking energy: -73.988 Base-Backbone interact. energy: -0.386 local terms energy: -102.982211 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -233.273555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.273555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.273555 (E_RNA) where: Base-Base interactions energy: -135.834 where: short stacking energy: -67.604 Base-Backbone interact. energy: -0.315 local terms energy: -100.157815 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -200.027394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.027394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.027394 (E_RNA) where: Base-Base interactions energy: -111.309 where: short stacking energy: -68.099 Base-Backbone interact. energy: -0.055 local terms energy: -91.187585 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -6.761 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: 2.524 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -194.569714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.569714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.569714 (E_RNA) where: Base-Base interactions energy: -113.629 where: short stacking energy: -55.139 Base-Backbone interact. energy: -0.422 local terms energy: -80.518208 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -3.023 tors. eta vs tors. theta energy: -8.763 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: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -169.719482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.719482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.719482 (E_RNA) where: Base-Base interactions energy: -97.733 where: short stacking energy: -38.005 Base-Backbone interact. energy: 1.812 local terms energy: -73.798600 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: 7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -110.724704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.724704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.724704 (E_RNA) where: Base-Base interactions energy: -39.940 where: short stacking energy: -26.439 Base-Backbone interact. energy: -0.603 local terms energy: -70.525152 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -336.173635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.173635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.173635 (E_RNA) where: Base-Base interactions energy: -230.071 where: short stacking energy: -95.257 Base-Backbone interact. energy: -0.764 local terms energy: -105.581863 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -325.328224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.328224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.328224 (E_RNA) where: Base-Base interactions energy: -212.757 where: short stacking energy: -94.562 Base-Backbone interact. energy: -0.133 local terms energy: -112.612750 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -266.498634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.498634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.498634 (E_RNA) where: Base-Base interactions energy: -172.230 where: short stacking energy: -64.723 Base-Backbone interact. energy: -0.183 local terms energy: -94.086167 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -267.064958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.064958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.064958 (E_RNA) where: Base-Base interactions energy: -164.311 where: short stacking energy: -78.376 Base-Backbone interact. energy: -1.579 local terms energy: -101.175402 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -251.034322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.034322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.034322 (E_RNA) where: Base-Base interactions energy: -163.497 where: short stacking energy: -71.824 Base-Backbone interact. energy: -2.232 local terms energy: -85.914705 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -220.021211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.021211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.021211 (E_RNA) where: Base-Base interactions energy: -129.417 where: short stacking energy: -62.266 Base-Backbone interact. energy: 0.129 local terms energy: -90.917295 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -10.727 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: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -198.485297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.485297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.485297 (E_RNA) where: Base-Base interactions energy: -110.709 where: short stacking energy: -56.967 Base-Backbone interact. energy: -0.262 local terms energy: -87.514991 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -187.737177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.737177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.737177 (E_RNA) where: Base-Base interactions energy: -98.737 where: short stacking energy: -43.907 Base-Backbone interact. energy: 0.096 local terms energy: -89.095888 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: 1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -200.916715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.916715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.916715 (E_RNA) where: Base-Base interactions energy: -112.340 where: short stacking energy: -69.117 Base-Backbone interact. energy: -0.407 local terms energy: -88.169892 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -12.862 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: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -103.945860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.945860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.945860 (E_RNA) where: Base-Base interactions energy: -26.793 where: short stacking energy: -24.333 Base-Backbone interact. energy: -0.447 local terms energy: -77.414205 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -368.801334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.801334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.801334 (E_RNA) where: Base-Base interactions energy: -252.761 where: short stacking energy: -101.685 Base-Backbone interact. energy: 0.091 local terms energy: -117.357220 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -318.710701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.710701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.710701 (E_RNA) where: Base-Base interactions energy: -204.194 where: short stacking energy: -102.135 Base-Backbone interact. energy: -0.023 local terms energy: -114.493343 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -23.555 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: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -274.829441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.829441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.829441 (E_RNA) where: Base-Base interactions energy: -168.107 where: short stacking energy: -80.901 Base-Backbone interact. energy: -1.238 local terms energy: -105.483712 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -275.399566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.399566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.399566 (E_RNA) where: Base-Base interactions energy: -167.122 where: short stacking energy: -89.736 Base-Backbone interact. energy: -0.274 local terms energy: -108.003297 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -23.599 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: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -212.090371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.090371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.090371 (E_RNA) where: Base-Base interactions energy: -109.852 where: short stacking energy: -64.757 Base-Backbone interact. energy: -0.381 local terms energy: -101.857297 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -14.512 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: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -237.046385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.046385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.046385 (E_RNA) where: Base-Base interactions energy: -143.536 where: short stacking energy: -67.308 Base-Backbone interact. energy: -1.080 local terms energy: -92.430882 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -9.377 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: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -200.525671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.525671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.525671 (E_RNA) where: Base-Base interactions energy: -107.776 where: short stacking energy: -59.799 Base-Backbone interact. energy: -0.454 local terms energy: -92.295741 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -14.065 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: 36 Temperature: 1.250000 Total energy: -188.651198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.651198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.651198 (E_RNA) where: Base-Base interactions energy: -101.332 where: short stacking energy: -56.263 Base-Backbone interact. energy: -0.146 local terms energy: -89.312021 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -7.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -183.963134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.963134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.963134 (E_RNA) where: Base-Base interactions energy: -106.348 where: short stacking energy: -41.189 Base-Backbone interact. energy: 0.907 local terms energy: -78.797166 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -115.056435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.056435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.056435 (E_RNA) where: Base-Base interactions energy: -39.126 where: short stacking energy: -36.536 Base-Backbone interact. energy: 0.837 local terms energy: -76.767765 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -346.737488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.737488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.737488 (E_RNA) where: Base-Base interactions energy: -240.372 where: short stacking energy: -96.533 Base-Backbone interact. energy: -0.582 local terms energy: -106.400649 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -299.315383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.315383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.315383 (E_RNA) where: Base-Base interactions energy: -192.447 where: short stacking energy: -86.930 Base-Backbone interact. energy: -0.034 local terms energy: -107.113767 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -272.128710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.128710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.128710 (E_RNA) where: Base-Base interactions energy: -162.612 where: short stacking energy: -78.177 Base-Backbone interact. energy: -0.675 local terms energy: -108.841401 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -271.931579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.931579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.931579 (E_RNA) where: Base-Base interactions energy: -163.053 where: short stacking energy: -84.684 Base-Backbone interact. energy: -0.076 local terms energy: -109.549159 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -216.146015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.146015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.146015 (E_RNA) where: Base-Base interactions energy: -122.694 where: short stacking energy: -66.000 Base-Backbone interact. energy: 2.521 local terms energy: -95.973139 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -8.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -235.204283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.204283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.204283 (E_RNA) where: Base-Base interactions energy: -137.436 where: short stacking energy: -69.472 Base-Backbone interact. energy: -0.098 local terms energy: -97.671181 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -13.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -196.727275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.727275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.727275 (E_RNA) where: Base-Base interactions energy: -105.173 where: short stacking energy: -57.592 Base-Backbone interact. energy: -0.197 local terms energy: -91.825326 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -184.378566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.378566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.378566 (E_RNA) where: Base-Base interactions energy: -95.069 where: short stacking energy: -49.988 Base-Backbone interact. energy: -0.728 local terms energy: -88.581882 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -186.981057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.981057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.981057 (E_RNA) where: Base-Base interactions energy: -101.361 where: short stacking energy: -50.868 Base-Backbone interact. energy: -0.656 local terms energy: -84.963824 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -115.718821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.718821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.718821 (E_RNA) where: Base-Base interactions energy: -44.766 where: short stacking energy: -44.423 Base-Backbone interact. energy: -0.117 local terms energy: -72.195070 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -2.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -355.736529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.736529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.736529 (E_RNA) where: Base-Base interactions energy: -235.760 where: short stacking energy: -96.420 Base-Backbone interact. energy: -0.432 local terms energy: -119.901308 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -306.323896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.323896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.323896 (E_RNA) where: Base-Base interactions energy: -197.894 where: short stacking energy: -86.001 Base-Backbone interact. energy: -0.156 local terms energy: -112.997406 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.723 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -275.540660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.540660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.540660 (E_RNA) where: Base-Base interactions energy: -165.652 where: short stacking energy: -85.541 Base-Backbone interact. energy: -0.230 local terms energy: -109.658634 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -16.165 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: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -256.284931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.284931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.284931 (E_RNA) where: Base-Base interactions energy: -151.493 where: short stacking energy: -70.906 Base-Backbone interact. energy: -0.288 local terms energy: -104.503961 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -17.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -239.349786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.349786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.349786 (E_RNA) where: Base-Base interactions energy: -149.892 where: short stacking energy: -70.850 Base-Backbone interact. energy: -0.196 local terms energy: -89.261842 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -9.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -211.110506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.110506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.110506 (E_RNA) where: Base-Base interactions energy: -130.288 where: short stacking energy: -74.699 Base-Backbone interact. energy: 0.296 local terms energy: -81.118464 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -9.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -187.984350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.984350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.984350 (E_RNA) where: Base-Base interactions energy: -104.143 where: short stacking energy: -46.556 Base-Backbone interact. energy: -0.378 local terms energy: -83.463647 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -6.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -185.288586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.288586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.288586 (E_RNA) where: Base-Base interactions energy: -98.429 where: short stacking energy: -51.907 Base-Backbone interact. energy: -0.115 local terms energy: -86.744386 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -189.490027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.490027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.490027 (E_RNA) where: Base-Base interactions energy: -103.745 where: short stacking energy: -56.717 Base-Backbone interact. energy: -0.059 local terms energy: -85.685897 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -6.228 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: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -112.146599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.146599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.146599 (E_RNA) where: Base-Base interactions energy: -46.416 where: short stacking energy: -36.222 Base-Backbone interact. energy: -0.506 local terms energy: -65.224705 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -8.756 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: 0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -361.357972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.357972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.357972 (E_RNA) where: Base-Base interactions energy: -245.436 where: short stacking energy: -106.460 Base-Backbone interact. energy: -0.667 local terms energy: -116.162769 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -288.280000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.280000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.280000 (E_RNA) where: Base-Base interactions energy: -177.049 where: short stacking energy: -88.653 Base-Backbone interact. energy: -0.880 local terms energy: -110.351892 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -315.383270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.383270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.383270 (E_RNA) where: Base-Base interactions energy: -212.595 where: short stacking energy: -100.649 Base-Backbone interact. energy: -1.681 local terms energy: -101.107327 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -247.779231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.779231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.779231 (E_RNA) where: Base-Base interactions energy: -142.011 where: short stacking energy: -73.061 Base-Backbone interact. energy: -0.405 local terms energy: -105.364013 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -12.269 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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -248.275901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.275901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.275901 (E_RNA) where: Base-Base interactions energy: -147.607 where: short stacking energy: -64.739 Base-Backbone interact. energy: -0.392 local terms energy: -100.276591 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -18.348 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: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -224.956968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.956968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.956968 (E_RNA) where: Base-Base interactions energy: -120.368 where: short stacking energy: -71.130 Base-Backbone interact. energy: -0.930 local terms energy: -103.659203 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -13.967 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: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -203.333543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.333543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.333543 (E_RNA) where: Base-Base interactions energy: -112.994 where: short stacking energy: -63.044 Base-Backbone interact. energy: -2.330 local terms energy: -88.009557 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -199.951887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.951887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.951887 (E_RNA) where: Base-Base interactions energy: -107.789 where: short stacking energy: -61.191 Base-Backbone interact. energy: -0.231 local terms energy: -91.931568 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -15.137 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: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -172.479626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.479626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.479626 (E_RNA) where: Base-Base interactions energy: -90.747 where: short stacking energy: -44.964 Base-Backbone interact. energy: 0.604 local terms energy: -83.955298 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -5.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -126.498534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.498534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.498534 (E_RNA) where: Base-Base interactions energy: -66.791 where: short stacking energy: -48.789 Base-Backbone interact. energy: -0.389 local terms energy: -60.261721 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -6.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -360.492278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.492278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.492278 (E_RNA) where: Base-Base interactions energy: -247.484 where: short stacking energy: -99.982 Base-Backbone interact. energy: 2.902 local terms energy: -116.055307 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -281.550967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.550967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.550967 (E_RNA) where: Base-Base interactions energy: -174.437 where: short stacking energy: -87.372 Base-Backbone interact. energy: 1.788 local terms energy: -109.873216 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -329.108845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.108845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.108845 (E_RNA) where: Base-Base interactions energy: -220.361 where: short stacking energy: -97.860 Base-Backbone interact. energy: -1.148 local terms energy: -107.599803 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -18.898 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: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -256.201231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.201231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.201231 (E_RNA) where: Base-Base interactions energy: -157.839 where: short stacking energy: -77.897 Base-Backbone interact. energy: -0.721 local terms energy: -98.533758 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -222.545327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.545327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.545327 (E_RNA) where: Base-Base interactions energy: -131.767 where: short stacking energy: -70.856 Base-Backbone interact. energy: 1.370 local terms energy: -92.147865 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -233.354895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.354895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.354895 (E_RNA) where: Base-Base interactions energy: -139.912 where: short stacking energy: -66.949 Base-Backbone interact. energy: -0.336 local terms energy: -93.107059 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -9.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -202.742592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.742592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.742592 (E_RNA) where: Base-Base interactions energy: -118.809 where: short stacking energy: -59.066 Base-Backbone interact. energy: -0.745 local terms energy: -83.188077 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -10.237 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: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -200.504022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.504022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.504022 (E_RNA) where: Base-Base interactions energy: -122.841 where: short stacking energy: -65.801 Base-Backbone interact. energy: 1.193 local terms energy: -79.093846 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -110.475608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.475608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.475608 (E_RNA) where: Base-Base interactions energy: -47.854 where: short stacking energy: -36.384 Base-Backbone interact. energy: -0.305 local terms energy: -62.317127 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: 1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -174.960712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.960712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.960712 (E_RNA) where: Base-Base interactions energy: -91.631 where: short stacking energy: -47.383 Base-Backbone interact. energy: -0.451 local terms energy: -83.253677 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -356.936606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.936606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.936606 (E_RNA) where: Base-Base interactions energy: -234.352 where: short stacking energy: -96.559 Base-Backbone interact. energy: -0.174 local terms energy: -124.088635 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -337.579284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.579284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.579284 (E_RNA) where: Base-Base interactions energy: -218.837 where: short stacking energy: -105.071 Base-Backbone interact. energy: -0.147 local terms energy: -118.595308 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -13.307 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -268.252443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.252443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.252443 (E_RNA) where: Base-Base interactions energy: -162.286 where: short stacking energy: -82.430 Base-Backbone interact. energy: -0.335 local terms energy: -105.807752 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -254.654676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.654676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.654676 (E_RNA) where: Base-Base interactions energy: -160.719 where: short stacking energy: -84.810 Base-Backbone interact. energy: 2.660 local terms energy: -96.595830 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -12.053 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: 41 Temperature: 1.100000 Total energy: -215.038600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.038600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.038600 (E_RNA) where: Base-Base interactions energy: -120.124 where: short stacking energy: -57.197 Base-Backbone interact. energy: -1.462 local terms energy: -93.452264 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -189.651810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.651810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.651810 (E_RNA) where: Base-Base interactions energy: -105.641 where: short stacking energy: -60.168 Base-Backbone interact. energy: -0.162 local terms energy: -86.583396 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -10.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.735 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -197.733756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.733756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.733756 (E_RNA) where: Base-Base interactions energy: -110.454 where: short stacking energy: -69.620 Base-Backbone interact. energy: 0.275 local terms energy: -87.555337 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -5.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -206.953037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.953037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.953037 (E_RNA) where: Base-Base interactions energy: -111.586 where: short stacking energy: -63.527 Base-Backbone interact. energy: -0.495 local terms energy: -94.872045 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -127.408138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.408138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.408138 (E_RNA) where: Base-Base interactions energy: -55.544 where: short stacking energy: -47.835 Base-Backbone interact. energy: -0.330 local terms energy: -71.533811 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -177.093760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.093760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.093760 (E_RNA) where: Base-Base interactions energy: -94.363 where: short stacking energy: -50.903 Base-Backbone interact. energy: -0.289 local terms energy: -82.441718 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -343.964745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.964745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.964745 (E_RNA) where: Base-Base interactions energy: -224.678 where: short stacking energy: -89.671 Base-Backbone interact. energy: -0.079 local terms energy: -119.207372 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -24.184 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: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -358.122215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.122215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.122215 (E_RNA) where: Base-Base interactions energy: -241.755 where: short stacking energy: -103.682 Base-Backbone interact. energy: -0.794 local terms energy: -115.651825 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -17.608 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: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -264.930225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.930225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.930225 (E_RNA) where: Base-Base interactions energy: -160.081 where: short stacking energy: -83.470 Base-Backbone interact. energy: -0.915 local terms energy: -104.960291 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -249.874103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.874103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.874103 (E_RNA) where: Base-Base interactions energy: -146.159 where: short stacking energy: -70.552 Base-Backbone interact. energy: -1.715 local terms energy: -101.999215 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -220.196586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.196586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.196586 (E_RNA) where: Base-Base interactions energy: -131.126 where: short stacking energy: -61.877 Base-Backbone interact. energy: -0.281 local terms energy: -88.789588 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -11.473 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: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -213.782920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.782920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.782920 (E_RNA) where: Base-Base interactions energy: -116.591 where: short stacking energy: -63.615 Base-Backbone interact. energy: -0.119 local terms energy: -97.072878 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -17.269 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: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -193.463309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.463309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.463309 (E_RNA) where: Base-Base interactions energy: -106.312 where: short stacking energy: -50.443 Base-Backbone interact. energy: -0.234 local terms energy: -86.917533 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -2.683 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: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -186.811600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.811600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.811600 (E_RNA) where: Base-Base interactions energy: -106.522 where: short stacking energy: -57.922 Base-Backbone interact. energy: -0.320 local terms energy: -79.969778 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -191.651442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.651442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.651442 (E_RNA) where: Base-Base interactions energy: -117.629 where: short stacking energy: -47.241 Base-Backbone interact. energy: 0.603 local terms energy: -75.566392 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -106.858950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.858950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858950 (E_RNA) where: Base-Base interactions energy: -39.530 where: short stacking energy: -38.847 Base-Backbone interact. energy: -0.265 local terms energy: -67.119973 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -351.042920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.042920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.042920 (E_RNA) where: Base-Base interactions energy: -236.587 where: short stacking energy: -96.751 Base-Backbone interact. energy: -0.108 local terms energy: -114.348115 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -359.267075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.267075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.267075 (E_RNA) where: Base-Base interactions energy: -242.285 where: short stacking energy: -96.128 Base-Backbone interact. energy: 0.448 local terms energy: -117.430103 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -264.233670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.233670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.233670 (E_RNA) where: Base-Base interactions energy: -169.797 where: short stacking energy: -85.822 Base-Backbone interact. energy: -0.387 local terms energy: -94.486182 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -245.042228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.042228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.042228 (E_RNA) where: Base-Base interactions energy: -143.074 where: short stacking energy: -78.325 Base-Backbone interact. energy: 0.191 local terms energy: -103.250122 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -13.190 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: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -257.859627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.859627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.859627 (E_RNA) where: Base-Base interactions energy: -155.689 where: short stacking energy: -76.996 Base-Backbone interact. energy: -0.846 local terms energy: -101.790853 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -208.238421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.238421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.238421 (E_RNA) where: Base-Base interactions energy: -117.351 where: short stacking energy: -59.079 Base-Backbone interact. energy: -0.571 local terms energy: -90.632883 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -193.891889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.891889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.891889 (E_RNA) where: Base-Base interactions energy: -106.114 where: short stacking energy: -64.749 Base-Backbone interact. energy: -0.206 local terms energy: -87.572569 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -10.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -207.694072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.694072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.694072 (E_RNA) where: Base-Base interactions energy: -115.981 where: short stacking energy: -55.684 Base-Backbone interact. energy: -2.039 local terms energy: -89.674396 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -7.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -168.516567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.516567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.516567 (E_RNA) where: Base-Base interactions energy: -88.831 where: short stacking energy: -46.092 Base-Backbone interact. energy: -0.128 local terms energy: -79.557549 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -133.004622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.004622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.004622 (E_RNA) where: Base-Base interactions energy: -55.616 where: short stacking energy: -22.150 Base-Backbone interact. energy: 0.305 local terms energy: -77.693719 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: 6.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -348.852860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.852860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.852860 (E_RNA) where: Base-Base interactions energy: -237.919 where: short stacking energy: -100.097 Base-Backbone interact. energy: 1.918 local terms energy: -112.852192 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -20.473 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: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -339.210006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.210006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.210006 (E_RNA) where: Base-Base interactions energy: -224.051 where: short stacking energy: -92.507 Base-Backbone interact. energy: -1.232 local terms energy: -113.927617 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -22.617 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: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -285.039051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.039051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.039051 (E_RNA) where: Base-Base interactions energy: -167.101 where: short stacking energy: -83.956 Base-Backbone interact. energy: 0.295 local terms energy: -118.232808 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -234.908938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.908938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.908938 (E_RNA) where: Base-Base interactions energy: -150.154 where: short stacking energy: -61.728 Base-Backbone interact. energy: -0.698 local terms energy: -84.709511 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -11.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -242.213647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.213647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.213647 (E_RNA) where: Base-Base interactions energy: -146.617 where: short stacking energy: -73.525 Base-Backbone interact. energy: -0.106 local terms energy: -96.375252 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -212.914290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.914290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.914290 (E_RNA) where: Base-Base interactions energy: -119.948 where: short stacking energy: -69.475 Base-Backbone interact. energy: 0.031 local terms energy: -92.996979 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -13.626 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: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -241.523412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.523412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.523412 (E_RNA) where: Base-Base interactions energy: -158.366 where: short stacking energy: -70.846 Base-Backbone interact. energy: 0.839 local terms energy: -83.995884 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -190.871751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.871751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.871751 (E_RNA) where: Base-Base interactions energy: -104.245 where: short stacking energy: -58.219 Base-Backbone interact. energy: 0.087 local terms energy: -87.397793 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -12.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -126.473705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.473705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.473705 (E_RNA) where: Base-Base interactions energy: -43.218 where: short stacking energy: -40.526 Base-Backbone interact. energy: 0.933 local terms energy: -84.199895 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -179.105314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.105314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.105314 (E_RNA) where: Base-Base interactions energy: -115.769 where: short stacking energy: -52.936 Base-Backbone interact. energy: 1.094 local terms energy: -67.894651 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -347.664227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.664227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.664227 (E_RNA) where: Base-Base interactions energy: -237.883 where: short stacking energy: -104.980 Base-Backbone interact. energy: -0.547 local terms energy: -109.234265 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -25.912 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: 45 Temperature: 0.950000 Total energy: -323.827299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.827299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.827299 (E_RNA) where: Base-Base interactions energy: -214.148 where: short stacking energy: -94.122 Base-Backbone interact. energy: -0.017 local terms energy: -109.662514 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -288.719025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.719025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.719025 (E_RNA) where: Base-Base interactions energy: -176.957 where: short stacking energy: -94.682 Base-Backbone interact. energy: -0.097 local terms energy: -111.664376 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -250.038425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.038425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.038425 (E_RNA) where: Base-Base interactions energy: -147.353 where: short stacking energy: -72.615 Base-Backbone interact. energy: -0.120 local terms energy: -102.564776 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -232.546600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.546600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.546600 (E_RNA) where: Base-Base interactions energy: -133.605 where: short stacking energy: -61.431 Base-Backbone interact. energy: -0.453 local terms energy: -98.488878 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -5.364 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: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -248.151668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.151668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.151668 (E_RNA) where: Base-Base interactions energy: -160.197 where: short stacking energy: -65.618 Base-Backbone interact. energy: -0.903 local terms energy: -87.051687 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -213.301280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.301280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.301280 (E_RNA) where: Base-Base interactions energy: -130.333 where: short stacking energy: -53.940 Base-Backbone interact. energy: 2.854 local terms energy: -88.370698 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -9.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.548 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -186.377344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.377344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.377344 (E_RNA) where: Base-Base interactions energy: -104.121 where: short stacking energy: -50.796 Base-Backbone interact. energy: 1.249 local terms energy: -83.505243 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -5.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -111.595897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.595897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.595897 (E_RNA) where: Base-Base interactions energy: -37.952 where: short stacking energy: -29.384 Base-Backbone interact. energy: -0.603 local terms energy: -73.041518 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: 5.515 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: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -177.350230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.350230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.350230 (E_RNA) where: Base-Base interactions energy: -100.515 where: short stacking energy: -39.249 Base-Backbone interact. energy: -0.926 local terms energy: -75.909324 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -350.426357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.426357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.426357 (E_RNA) where: Base-Base interactions energy: -240.015 where: short stacking energy: -97.921 Base-Backbone interact. energy: 0.385 local terms energy: -110.795748 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -333.768600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.768600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.768600 (E_RNA) where: Base-Base interactions energy: -213.643 where: short stacking energy: -100.367 Base-Backbone interact. energy: -0.080 local terms energy: -120.337134 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -285.120304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.120304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.120304 (E_RNA) where: Base-Base interactions energy: -175.418 where: short stacking energy: -75.364 Base-Backbone interact. energy: -0.015 local terms energy: -110.276446 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -282.946618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.946618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.946618 (E_RNA) where: Base-Base interactions energy: -194.397 where: short stacking energy: -88.126 Base-Backbone interact. energy: 0.075 local terms energy: -88.624205 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -231.262312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.262312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.262312 (E_RNA) where: Base-Base interactions energy: -130.805 where: short stacking energy: -74.613 Base-Backbone interact. energy: -0.281 local terms energy: -100.176468 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -238.103533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.103533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.103533 (E_RNA) where: Base-Base interactions energy: -144.800 where: short stacking energy: -63.095 Base-Backbone interact. energy: -0.796 local terms energy: -92.507789 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -7.719 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: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -214.918622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.918622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.918622 (E_RNA) where: Base-Base interactions energy: -119.590 where: short stacking energy: -76.034 Base-Backbone interact. energy: -0.155 local terms energy: -95.651754 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -185.450163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.450163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.450163 (E_RNA) where: Base-Base interactions energy: -99.153 where: short stacking energy: -50.011 Base-Backbone interact. energy: -0.156 local terms energy: -86.321673 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -175.869376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.869376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.869376 (E_RNA) where: Base-Base interactions energy: -89.369 where: short stacking energy: -34.469 Base-Backbone interact. energy: -0.948 local terms energy: -86.151506 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -112.429924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.429924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.429924 (E_RNA) where: Base-Base interactions energy: -53.227 where: short stacking energy: -42.154 Base-Backbone interact. energy: -0.135 local terms energy: -59.067875 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -352.807400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.807400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.807400 (E_RNA) where: Base-Base interactions energy: -246.686 where: short stacking energy: -111.186 Base-Backbone interact. energy: -0.271 local terms energy: -105.850461 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -335.010635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.010635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.010635 (E_RNA) where: Base-Base interactions energy: -219.330 where: short stacking energy: -101.673 Base-Backbone interact. energy: -0.495 local terms energy: -115.185899 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -288.087198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.087198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.087198 (E_RNA) where: Base-Base interactions energy: -186.051 where: short stacking energy: -79.409 Base-Backbone interact. energy: -0.152 local terms energy: -101.912055 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -286.653257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.653257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.653257 (E_RNA) where: Base-Base interactions energy: -179.651 where: short stacking energy: -85.125 Base-Backbone interact. energy: -0.362 local terms energy: -106.640024 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -220.422805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.422805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.422805 (E_RNA) where: Base-Base interactions energy: -134.689 where: short stacking energy: -72.938 Base-Backbone interact. energy: -0.238 local terms energy: -85.495207 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -10.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -221.906746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.906746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.906746 (E_RNA) where: Base-Base interactions energy: -124.508 where: short stacking energy: -74.397 Base-Backbone interact. energy: -0.562 local terms energy: -96.837122 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -16.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -225.729593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.729593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.729593 (E_RNA) where: Base-Base interactions energy: -152.152 where: short stacking energy: -76.796 Base-Backbone interact. energy: -2.132 local terms energy: -72.172915 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -11.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -192.665184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.665184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.665184 (E_RNA) where: Base-Base interactions energy: -100.604 where: short stacking energy: -54.488 Base-Backbone interact. energy: -0.166 local terms energy: -92.655735 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -182.744717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.744717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.744717 (E_RNA) where: Base-Base interactions energy: -106.083 where: short stacking energy: -47.593 Base-Backbone interact. energy: -0.599 local terms energy: -76.644944 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -170.993099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.993099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.993099 (E_RNA) where: Base-Base interactions energy: -93.220 where: short stacking energy: -48.510 Base-Backbone interact. energy: 1.408 local terms energy: -79.182033 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -341.173893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.173893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.173893 (E_RNA) where: Base-Base interactions energy: -222.169 where: short stacking energy: -100.883 Base-Backbone interact. energy: -0.539 local terms energy: -118.465769 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -24.491 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: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -336.760261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.760261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.760261 (E_RNA) where: Base-Base interactions energy: -211.675 where: short stacking energy: -103.053 Base-Backbone interact. energy: -0.078 local terms energy: -125.006643 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -324.083382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.083382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.083382 (E_RNA) where: Base-Base interactions energy: -203.210 where: short stacking energy: -108.222 Base-Backbone interact. energy: -0.796 local terms energy: -120.123929 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -256.409422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.409422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.409422 (E_RNA) where: Base-Base interactions energy: -155.639 where: short stacking energy: -73.163 Base-Backbone interact. energy: -0.655 local terms energy: -100.115579 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -13.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -234.850802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.850802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.850802 (E_RNA) where: Base-Base interactions energy: -141.844 where: short stacking energy: -73.692 Base-Backbone interact. energy: -0.402 local terms energy: -92.604917 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -11.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -233.742828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.742828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.742828 (E_RNA) where: Base-Base interactions energy: -143.445 where: short stacking energy: -66.105 Base-Backbone interact. energy: -0.329 local terms energy: -89.974851 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -11.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -245.057417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.057417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.057417 (E_RNA) where: Base-Base interactions energy: -144.203 where: short stacking energy: -79.131 Base-Backbone interact. energy: -0.007 local terms energy: -100.847613 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -213.834892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.834892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.834892 (E_RNA) where: Base-Base interactions energy: -127.800 where: short stacking energy: -56.735 Base-Backbone interact. energy: -0.223 local terms energy: -85.811403 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -4.549 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: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -190.196113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.196113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.196113 (E_RNA) where: Base-Base interactions energy: -103.883 where: short stacking energy: -55.911 Base-Backbone interact. energy: 0.164 local terms energy: -86.476507 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -175.684526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.684526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.684526 (E_RNA) where: Base-Base interactions energy: -95.499 where: short stacking energy: -52.933 Base-Backbone interact. energy: 1.185 local terms energy: -81.370940 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -0.545 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: 49 Temperature: 0.900000 Total energy: -333.140378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.140378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.140378 (E_RNA) where: Base-Base interactions energy: -215.140 where: short stacking energy: -91.892 Base-Backbone interact. energy: 0.681 local terms energy: -119.181410 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -336.811389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.811389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.811389 (E_RNA) where: Base-Base interactions energy: -210.004 where: short stacking energy: -106.058 Base-Backbone interact. energy: -0.029 local terms energy: -126.777857 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -314.642008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.642008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.642008 (E_RNA) where: Base-Base interactions energy: -199.118 where: short stacking energy: -102.522 Base-Backbone interact. energy: -0.380 local terms energy: -115.143704 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -257.141496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.141496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.141496 (E_RNA) where: Base-Base interactions energy: -148.663 where: short stacking energy: -75.495 Base-Backbone interact. energy: -0.374 local terms energy: -109.309941 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -214.606362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.606362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.606362 (E_RNA) where: Base-Base interactions energy: -125.405 where: short stacking energy: -78.961 Base-Backbone interact. energy: -0.575 local terms energy: -88.626554 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -15.807 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: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -242.207835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.207835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.207835 (E_RNA) where: Base-Base interactions energy: -142.035 where: short stacking energy: -69.475 Base-Backbone interact. energy: -0.092 local terms energy: -100.081399 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -15.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -218.921968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.921968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.921968 (E_RNA) where: Base-Base interactions energy: -131.423 where: short stacking energy: -65.190 Base-Backbone interact. energy: -0.162 local terms energy: -91.043513 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.706 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -188.932028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.932028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.932028 (E_RNA) where: Base-Base interactions energy: -105.167 where: short stacking energy: -51.987 Base-Backbone interact. energy: -0.630 local terms energy: -83.135531 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -13.021 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: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -199.825561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.825561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.825561 (E_RNA) where: Base-Base interactions energy: -117.319 where: short stacking energy: -57.755 Base-Backbone interact. energy: -0.524 local terms energy: -81.982999 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -4.808 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: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -179.055804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.055804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.055804 (E_RNA) where: Base-Base interactions energy: -97.547 where: short stacking energy: -54.519 Base-Backbone interact. energy: -0.303 local terms energy: -81.206260 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -343.298678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.298678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.298678 (E_RNA) where: Base-Base interactions energy: -221.691 where: short stacking energy: -97.936 Base-Backbone interact. energy: -0.048 local terms energy: -121.559135 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -325.726769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.726769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.726769 (E_RNA) where: Base-Base interactions energy: -202.315 where: short stacking energy: -91.070 Base-Backbone interact. energy: 0.137 local terms energy: -123.548683 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -308.083152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.083152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.083152 (E_RNA) where: Base-Base interactions energy: -197.623 where: short stacking energy: -99.128 Base-Backbone interact. energy: -0.178 local terms energy: -110.282442 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -255.284432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.284432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.284432 (E_RNA) where: Base-Base interactions energy: -159.835 where: short stacking energy: -80.052 Base-Backbone interact. energy: -0.360 local terms energy: -95.870610 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -255.978688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.978688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.978688 (E_RNA) where: Base-Base interactions energy: -153.507 where: short stacking energy: -74.542 Base-Backbone interact. energy: -0.526 local terms energy: -101.946302 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -15.770 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: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -217.934464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.934464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.934464 (E_RNA) where: Base-Base interactions energy: -123.239 where: short stacking energy: -75.297 Base-Backbone interact. energy: -0.056 local terms energy: -94.639224 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -15.018 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: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -198.159869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.159869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.159869 (E_RNA) where: Base-Base interactions energy: -109.064 where: short stacking energy: -57.223 Base-Backbone interact. energy: -1.573 local terms energy: -87.522917 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -204.480803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.480803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.480803 (E_RNA) where: Base-Base interactions energy: -117.618 where: short stacking energy: -62.254 Base-Backbone interact. energy: -0.372 local terms energy: -87.266297 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -7.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -209.727423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.727423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.727423 (E_RNA) where: Base-Base interactions energy: -122.154 where: short stacking energy: -66.208 Base-Backbone interact. energy: -0.830 local terms energy: -86.743372 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -11.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -172.382724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.382724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.382724 (E_RNA) where: Base-Base interactions energy: -96.105 where: short stacking energy: -49.346 Base-Backbone interact. energy: -0.253 local terms energy: -76.024884 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -340.635768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.635768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.635768 (E_RNA) where: Base-Base interactions energy: -230.751 where: short stacking energy: -96.618 Base-Backbone interact. energy: -0.091 local terms energy: -109.927417 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -331.132670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.132670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.132670 (E_RNA) where: Base-Base interactions energy: -220.760 where: short stacking energy: -100.621 Base-Backbone interact. energy: -0.023 local terms energy: -110.348875 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -28.235 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: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -312.370466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.370466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.370466 (E_RNA) where: Base-Base interactions energy: -214.389 where: short stacking energy: -90.253 Base-Backbone interact. energy: 0.677 local terms energy: -106.163904 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.506 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -263.753760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.753760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.753760 (E_RNA) where: Base-Base interactions energy: -165.928 where: short stacking energy: -72.797 Base-Backbone interact. energy: -0.266 local terms energy: -97.838120 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -252.161049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.161049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.161049 (E_RNA) where: Base-Base interactions energy: -158.108 where: short stacking energy: -65.653 Base-Backbone interact. energy: 0.484 local terms energy: -94.817796 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -13.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -203.534468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.534468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.534468 (E_RNA) where: Base-Base interactions energy: -113.530 where: short stacking energy: -69.715 Base-Backbone interact. energy: -1.060 local terms energy: -88.943724 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -7.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -188.201199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.201199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.201199 (E_RNA) where: Base-Base interactions energy: -102.713 where: short stacking energy: -63.076 Base-Backbone interact. energy: -0.591 local terms energy: -84.896939 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -10.129 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: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -211.091522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.091522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.091522 (E_RNA) where: Base-Base interactions energy: -122.529 where: short stacking energy: -60.543 Base-Backbone interact. energy: 0.270 local terms energy: -88.831716 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -11.293 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: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -185.824486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.824486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.824486 (E_RNA) where: Base-Base interactions energy: -106.722 where: short stacking energy: -57.399 Base-Backbone interact. energy: -0.016 local terms energy: -79.352262 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -190.783139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.783139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.783139 (E_RNA) where: Base-Base interactions energy: -116.722 where: short stacking energy: -55.395 Base-Backbone interact. energy: -0.509 local terms energy: -73.551721 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -4.635 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -328.184007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.184007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.184007 (E_RNA) where: Base-Base interactions energy: -203.509 where: short stacking energy: -104.093 Base-Backbone interact. energy: -0.723 local terms energy: -123.951795 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -20.976 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: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -332.161570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.161570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.161570 (E_RNA) where: Base-Base interactions energy: -230.611 where: short stacking energy: -98.516 Base-Backbone interact. energy: -0.460 local terms energy: -101.091025 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -311.992424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.992424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.992424 (E_RNA) where: Base-Base interactions energy: -201.447 where: short stacking energy: -74.619 Base-Backbone interact. energy: -0.271 local terms energy: -111.149126 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -271.839603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.839603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.839603 (E_RNA) where: Base-Base interactions energy: -166.585 where: short stacking energy: -73.938 Base-Backbone interact. energy: -0.110 local terms energy: -105.144864 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -13.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -255.964013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.964013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.964013 (E_RNA) where: Base-Base interactions energy: -168.119 where: short stacking energy: -75.182 Base-Backbone interact. energy: -0.490 local terms energy: -88.401032 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -204.048465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.048465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.048465 (E_RNA) where: Base-Base interactions energy: -120.203 where: short stacking energy: -67.717 Base-Backbone interact. energy: -0.296 local terms energy: -83.549522 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -11.350 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: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -203.331335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.331335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.331335 (E_RNA) where: Base-Base interactions energy: -111.680 where: short stacking energy: -57.993 Base-Backbone interact. energy: -1.254 local terms energy: -90.397506 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -191.657084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.657084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.657084 (E_RNA) where: Base-Base interactions energy: -109.056 where: short stacking energy: -53.774 Base-Backbone interact. energy: 0.937 local terms energy: -83.537732 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -183.782072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.782072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.782072 (E_RNA) where: Base-Base interactions energy: -114.096 where: short stacking energy: -57.429 Base-Backbone interact. energy: -1.134 local terms energy: -68.611248 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -171.564862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.564862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.564862 (E_RNA) where: Base-Base interactions energy: -97.659 where: short stacking energy: -45.350 Base-Backbone interact. energy: 0.229 local terms energy: -74.138714 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -337.992215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.992215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.992215 (E_RNA) where: Base-Base interactions energy: -216.906 where: short stacking energy: -106.546 Base-Backbone interact. energy: -0.734 local terms energy: -120.629301 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -357.099246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.099246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.099246 (E_RNA) where: Base-Base interactions energy: -233.544 where: short stacking energy: -116.481 Base-Backbone interact. energy: -0.047 local terms energy: -123.508035 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -317.126896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.126896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.126896 (E_RNA) where: Base-Base interactions energy: -216.590 where: short stacking energy: -83.290 Base-Backbone interact. energy: 2.508 local terms energy: -103.386091 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -18.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -291.971945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.971945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.971945 (E_RNA) where: Base-Base interactions energy: -191.131 where: short stacking energy: -80.201 Base-Backbone interact. energy: -0.411 local terms energy: -100.704746 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -243.464663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.464663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.464663 (E_RNA) where: Base-Base interactions energy: -147.191 where: short stacking energy: -69.569 Base-Backbone interact. energy: 0.587 local terms energy: -96.860563 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -13.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -226.757050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.757050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.757050 (E_RNA) where: Base-Base interactions energy: -141.409 where: short stacking energy: -69.315 Base-Backbone interact. energy: -2.852 local terms energy: -83.367400 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -179.676195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.676195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.676195 (E_RNA) where: Base-Base interactions energy: -102.100 where: short stacking energy: -52.879 Base-Backbone interact. energy: -0.374 local terms energy: -77.619068 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -4.041 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -182.070650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.070650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.070650 (E_RNA) where: Base-Base interactions energy: -103.375 where: short stacking energy: -62.710 Base-Backbone interact. energy: -0.689 local terms energy: -78.007447 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -193.179504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.179504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.179504 (E_RNA) where: Base-Base interactions energy: -107.750 where: short stacking energy: -47.888 Base-Backbone interact. energy: 0.013 local terms energy: -85.443165 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -2.829 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: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -183.757094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.757094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.757094 (E_RNA) where: Base-Base interactions energy: -102.822 where: short stacking energy: -48.290 Base-Backbone interact. energy: -0.205 local terms energy: -81.723913 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -333.326073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.326073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.326073 (E_RNA) where: Base-Base interactions energy: -219.514 where: short stacking energy: -96.519 Base-Backbone interact. energy: -0.033 local terms energy: -114.009743 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -17.465 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: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -347.828454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.828454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.828454 (E_RNA) where: Base-Base interactions energy: -223.995 where: short stacking energy: -109.283 Base-Backbone interact. energy: -0.152 local terms energy: -123.680972 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -327.603021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.603021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.603021 (E_RNA) where: Base-Base interactions energy: -225.541 where: short stacking energy: -101.549 Base-Backbone interact. energy: 3.496 local terms energy: -105.558176 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -23.212 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: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -298.220423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.220423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.220423 (E_RNA) where: Base-Base interactions energy: -195.903 where: short stacking energy: -77.510 Base-Backbone interact. energy: -0.697 local terms energy: -101.620738 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -10.049 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: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -243.461664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.461664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.461664 (E_RNA) where: Base-Base interactions energy: -148.004 where: short stacking energy: -79.413 Base-Backbone interact. energy: -0.185 local terms energy: -95.273202 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -204.815179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.815179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.815179 (E_RNA) where: Base-Base interactions energy: -127.193 where: short stacking energy: -46.829 Base-Backbone interact. energy: -0.221 local terms energy: -77.749951 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: 0.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -186.959816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.959816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.959816 (E_RNA) where: Base-Base interactions energy: -95.166 where: short stacking energy: -52.114 Base-Backbone interact. energy: 0.005 local terms energy: -91.836728 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -7.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -183.352891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.352891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.352891 (E_RNA) where: Base-Base interactions energy: -99.815 where: short stacking energy: -40.251 Base-Backbone interact. energy: -0.290 local terms energy: -83.248110 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: 1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -191.767628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.767628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.767628 (E_RNA) where: Base-Base interactions energy: -107.120 where: short stacking energy: -54.476 Base-Backbone interact. energy: 0.288 local terms energy: -84.935890 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -171.294567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.294567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.294567 (E_RNA) where: Base-Base interactions energy: -103.826 where: short stacking energy: -54.488 Base-Backbone interact. energy: -0.205 local terms energy: -67.390246 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -4.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -321.713755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.713755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.713755 (E_RNA) where: Base-Base interactions energy: -201.968 where: short stacking energy: -84.065 Base-Backbone interact. energy: -0.949 local terms energy: -118.796619 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -345.926285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.926285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.926285 (E_RNA) where: Base-Base interactions energy: -218.037 where: short stacking energy: -109.347 Base-Backbone interact. energy: -0.618 local terms energy: -127.271487 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -328.354708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.354708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.354708 (E_RNA) where: Base-Base interactions energy: -217.937 where: short stacking energy: -92.610 Base-Backbone interact. energy: -1.330 local terms energy: -109.088161 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -276.023611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.023611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.023611 (E_RNA) where: Base-Base interactions energy: -180.794 where: short stacking energy: -71.963 Base-Backbone interact. energy: -0.322 local terms energy: -94.908045 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -11.996 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: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -278.300579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.300579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.300579 (E_RNA) where: Base-Base interactions energy: -180.011 where: short stacking energy: -72.869 Base-Backbone interact. energy: 0.389 local terms energy: -98.678842 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -15.113 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: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -242.795906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.795906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.795906 (E_RNA) where: Base-Base interactions energy: -150.785 where: short stacking energy: -63.588 Base-Backbone interact. energy: -0.082 local terms energy: -91.929141 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -10.103 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: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -170.865880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.865880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.865880 (E_RNA) where: Base-Base interactions energy: -86.940 where: short stacking energy: -41.967 Base-Backbone interact. energy: -0.260 local terms energy: -84.467158 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -7.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -206.540476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.540476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.540476 (E_RNA) where: Base-Base interactions energy: -127.951 where: short stacking energy: -63.153 Base-Backbone interact. energy: -0.093 local terms energy: -78.496707 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -164.778753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.778753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.778753 (E_RNA) where: Base-Base interactions energy: -88.482 where: short stacking energy: -51.544 Base-Backbone interact. energy: -1.127 local terms energy: -76.313117 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -178.878529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.878529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.878529 (E_RNA) where: Base-Base interactions energy: -104.836 where: short stacking energy: -54.828 Base-Backbone interact. energy: -1.582 local terms energy: -72.460302 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -3.292 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: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -330.085698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.085698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.085698 (E_RNA) where: Base-Base interactions energy: -212.635 where: short stacking energy: -94.607 Base-Backbone interact. energy: -0.556 local terms energy: -116.894235 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -20.711 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: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -320.354933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.354933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.354933 (E_RNA) where: Base-Base interactions energy: -210.063 where: short stacking energy: -94.447 Base-Backbone interact. energy: -0.865 local terms energy: -109.678150 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -300.541331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.541331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.541331 (E_RNA) where: Base-Base interactions energy: -191.187 where: short stacking energy: -83.902 Base-Backbone interact. energy: -1.155 local terms energy: -108.198592 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -16.962 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: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -325.691852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.691852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.691852 (E_RNA) where: Base-Base interactions energy: -217.462 where: short stacking energy: -93.267 Base-Backbone interact. energy: -0.877 local terms energy: -107.353552 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -21.936 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: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -250.332054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.332054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.332054 (E_RNA) where: Base-Base interactions energy: -156.023 where: short stacking energy: -75.248 Base-Backbone interact. energy: -0.697 local terms energy: -93.612894 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -16.070 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: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -250.937520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.937520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.937520 (E_RNA) where: Base-Base interactions energy: -150.427 where: short stacking energy: -57.166 Base-Backbone interact. energy: -0.394 local terms energy: -100.116772 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -226.998299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.998299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.998299 (E_RNA) where: Base-Base interactions energy: -133.892 where: short stacking energy: -62.668 Base-Backbone interact. energy: -0.419 local terms energy: -93.313929 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -161.165933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.165933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.165933 (E_RNA) where: Base-Base interactions energy: -89.245 where: short stacking energy: -35.727 Base-Backbone interact. energy: -0.500 local terms energy: -71.538102 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -19.788 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: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -175.525621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.525621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.525621 (E_RNA) where: Base-Base interactions energy: -90.251 where: short stacking energy: -44.474 Base-Backbone interact. energy: 0.949 local terms energy: -87.513311 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -175.144868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.144868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.144868 (E_RNA) where: Base-Base interactions energy: -101.495 where: short stacking energy: -37.100 Base-Backbone interact. energy: -1.134 local terms energy: -72.697605 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: 0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -341.355942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.355942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.355942 (E_RNA) where: Base-Base interactions energy: -222.433 where: short stacking energy: -105.734 Base-Backbone interact. energy: -0.060 local terms energy: -118.863495 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -19.825 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: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -319.609902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.609902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.609902 (E_RNA) where: Base-Base interactions energy: -214.509 where: short stacking energy: -106.336 Base-Backbone interact. energy: -0.181 local terms energy: -104.920288 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -29.075 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: 57 Temperature: 1.000000 Total energy: -323.435309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.435309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.435309 (E_RNA) where: Base-Base interactions energy: -206.096 where: short stacking energy: -101.881 Base-Backbone interact. energy: -1.775 local terms energy: -115.564742 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -300.191538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.191538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.191538 (E_RNA) where: Base-Base interactions energy: -195.312 where: short stacking energy: -76.605 Base-Backbone interact. energy: 1.181 local terms energy: -106.061205 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -253.580725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.580725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.580725 (E_RNA) where: Base-Base interactions energy: -153.327 where: short stacking energy: -62.291 Base-Backbone interact. energy: -1.331 local terms energy: -99.853160 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -13.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -250.321498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.321498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.321498 (E_RNA) where: Base-Base interactions energy: -168.122 where: short stacking energy: -78.215 Base-Backbone interact. energy: 0.718 local terms energy: -82.917979 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -7.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -254.534380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.534380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.534380 (E_RNA) where: Base-Base interactions energy: -157.419 where: short stacking energy: -77.503 Base-Backbone interact. energy: -0.364 local terms energy: -96.750670 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -194.889716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.889716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.889716 (E_RNA) where: Base-Base interactions energy: -105.476 where: short stacking energy: -57.585 Base-Backbone interact. energy: -0.356 local terms energy: -89.057833 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -7.145 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: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -118.685631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.685631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.685631 (E_RNA) where: Base-Base interactions energy: -52.041 where: short stacking energy: -27.592 Base-Backbone interact. energy: -0.216 local terms energy: -66.837106 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -2.619 tors. eta vs tors. theta energy: 2.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -166.839345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.839345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.839345 (E_RNA) where: Base-Base interactions energy: -85.448 where: short stacking energy: -41.601 Base-Backbone interact. energy: -0.223 local terms energy: -81.168409 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: 0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -341.304743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.304743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.304743 (E_RNA) where: Base-Base interactions energy: -212.088 where: short stacking energy: -100.241 Base-Backbone interact. energy: -0.870 local terms energy: -128.347228 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -28.166 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: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -307.210759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.210759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.210759 (E_RNA) where: Base-Base interactions energy: -195.797 where: short stacking energy: -93.958 Base-Backbone interact. energy: -0.143 local terms energy: -111.270591 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -284.040718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.040718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.040718 (E_RNA) where: Base-Base interactions energy: -177.614 where: short stacking energy: -74.692 Base-Backbone interact. energy: -0.605 local terms energy: -105.821598 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -11.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -305.746105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.746105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.746105 (E_RNA) where: Base-Base interactions energy: -196.767 where: short stacking energy: -83.414 Base-Backbone interact. energy: -0.282 local terms energy: -108.697452 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -245.157646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.157646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.157646 (E_RNA) where: Base-Base interactions energy: -148.163 where: short stacking energy: -64.953 Base-Backbone interact. energy: 2.199 local terms energy: -99.193670 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -7.509 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: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -236.850070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.850070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.850070 (E_RNA) where: Base-Base interactions energy: -144.895 where: short stacking energy: -70.542 Base-Backbone interact. energy: -1.906 local terms energy: -90.258719 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -14.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -250.033453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.033453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.033453 (E_RNA) where: Base-Base interactions energy: -154.809 where: short stacking energy: -68.596 Base-Backbone interact. energy: -0.096 local terms energy: -95.189159 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -191.093592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.093592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.093592 (E_RNA) where: Base-Base interactions energy: -105.450 where: short stacking energy: -49.144 Base-Backbone interact. energy: -0.188 local terms energy: -85.988542 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -11.795 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: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -155.261595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.261595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.261595 (E_RNA) where: Base-Base interactions energy: -78.334 where: short stacking energy: -50.950 Base-Backbone interact. energy: -0.265 local terms energy: -76.662589 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -123.595931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.595931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.595931 (E_RNA) where: Base-Base interactions energy: -53.904 where: short stacking energy: -40.464 Base-Backbone interact. energy: -0.294 local terms energy: -75.644245 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -6.658 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -338.815838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.815838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.815838 (E_RNA) where: Base-Base interactions energy: -219.600 where: short stacking energy: -97.547 Base-Backbone interact. energy: -1.008 local terms energy: -118.207956 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -17.469 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: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -322.019473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.019473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.019473 (E_RNA) where: Base-Base interactions energy: -201.975 where: short stacking energy: -96.275 Base-Backbone interact. energy: -0.151 local terms energy: -119.893428 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -274.152113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.152113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.152113 (E_RNA) where: Base-Base interactions energy: -170.322 where: short stacking energy: -74.393 Base-Backbone interact. energy: 1.315 local terms energy: -105.863883 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -307.272767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.272767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.272767 (E_RNA) where: Base-Base interactions energy: -205.489 where: short stacking energy: -86.148 Base-Backbone interact. energy: -0.164 local terms energy: -101.742743 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -16.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -252.178479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.178479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.178479 (E_RNA) where: Base-Base interactions energy: -167.621 where: short stacking energy: -84.587 Base-Backbone interact. energy: -0.231 local terms energy: -84.326301 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -13.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -220.448597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.448597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.448597 (E_RNA) where: Base-Base interactions energy: -119.409 where: short stacking energy: -61.257 Base-Backbone interact. energy: 0.023 local terms energy: -101.062039 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -18.140 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: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -223.898618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.898618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.898618 (E_RNA) where: Base-Base interactions energy: -127.887 where: short stacking energy: -54.090 Base-Backbone interact. energy: -0.293 local terms energy: -95.718523 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -8.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -141.617793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.617793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.617793 (E_RNA) where: Base-Base interactions energy: -63.376 where: short stacking energy: -50.462 Base-Backbone interact. energy: -0.293 local terms energy: -77.949058 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -190.079315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.079315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.079315 (E_RNA) where: Base-Base interactions energy: -100.140 where: short stacking energy: -50.736 Base-Backbone interact. energy: 0.454 local terms energy: -90.392983 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -121.835795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.835795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.835795 (E_RNA) where: Base-Base interactions energy: -49.985 where: short stacking energy: -34.143 Base-Backbone interact. energy: -0.268 local terms energy: -71.582612 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: 6.720 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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -341.125729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.125729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.125729 (E_RNA) where: Base-Base interactions energy: -231.729 where: short stacking energy: -104.176 Base-Backbone interact. energy: 1.106 local terms energy: -110.502331 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -316.507815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.507815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.507815 (E_RNA) where: Base-Base interactions energy: -191.106 where: short stacking energy: -102.410 Base-Backbone interact. energy: -0.457 local terms energy: -124.944596 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -322.185568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.185568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.185568 (E_RNA) where: Base-Base interactions energy: -225.841 where: short stacking energy: -89.375 Base-Backbone interact. energy: -0.420 local terms energy: -95.924240 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -273.258175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.258175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.258175 (E_RNA) where: Base-Base interactions energy: -167.684 where: short stacking energy: -87.827 Base-Backbone interact. energy: 0.769 local terms energy: -106.343460 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -240.446027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.446027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.446027 (E_RNA) where: Base-Base interactions energy: -152.977 where: short stacking energy: -72.509 Base-Backbone interact. energy: 0.758 local terms energy: -88.229692 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -235.893212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.893212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.893212 (E_RNA) where: Base-Base interactions energy: -141.984 where: short stacking energy: -75.342 Base-Backbone interact. energy: -0.375 local terms energy: -93.533770 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -16.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -220.153592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.153592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.153592 (E_RNA) where: Base-Base interactions energy: -131.741 where: short stacking energy: -52.725 Base-Backbone interact. energy: 0.082 local terms energy: -88.495550 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -10.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -126.142190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.142190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.142190 (E_RNA) where: Base-Base interactions energy: -49.517 where: short stacking energy: -45.306 Base-Backbone interact. energy: 1.456 local terms energy: -78.081063 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -4.132 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: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -187.415995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.415995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.415995 (E_RNA) where: Base-Base interactions energy: -113.011 where: short stacking energy: -55.132 Base-Backbone interact. energy: -0.504 local terms energy: -73.900912 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -116.017032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.017032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.017032 (E_RNA) where: Base-Base interactions energy: -40.348 where: short stacking energy: -37.384 Base-Backbone interact. energy: -0.283 local terms energy: -75.385214 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -344.710643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.710643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.710643 (E_RNA) where: Base-Base interactions energy: -223.412 where: short stacking energy: -115.785 Base-Backbone interact. energy: -1.722 local terms energy: -119.576290 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -336.223594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.223594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.223594 (E_RNA) where: Base-Base interactions energy: -223.121 where: short stacking energy: -104.743 Base-Backbone interact. energy: 0.387 local terms energy: -113.489649 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -296.336537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.336537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.336537 (E_RNA) where: Base-Base interactions energy: -187.356 where: short stacking energy: -97.162 Base-Backbone interact. energy: -0.187 local terms energy: -108.793140 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -14.990 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: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -268.537230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.537230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.537230 (E_RNA) where: Base-Base interactions energy: -168.535 where: short stacking energy: -86.041 Base-Backbone interact. energy: 0.279 local terms energy: -100.281508 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -14.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -253.373942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.373942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.373942 (E_RNA) where: Base-Base interactions energy: -157.695 where: short stacking energy: -81.554 Base-Backbone interact. energy: -0.595 local terms energy: -95.083846 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -12.051 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: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -208.269442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.269442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.269442 (E_RNA) where: Base-Base interactions energy: -116.240 where: short stacking energy: -59.654 Base-Backbone interact. energy: 1.298 local terms energy: -94.271098 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -13.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -218.978327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.978327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.978327 (E_RNA) where: Base-Base interactions energy: -124.016 where: short stacking energy: -63.939 Base-Backbone interact. energy: -0.036 local terms energy: -94.926677 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -184.837159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.837159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.837159 (E_RNA) where: Base-Base interactions energy: -98.195 where: short stacking energy: -38.581 Base-Backbone interact. energy: -0.533 local terms energy: -86.109121 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -3.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -123.112035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.112035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.112035 (E_RNA) where: Base-Base interactions energy: -54.019 where: short stacking energy: -36.561 Base-Backbone interact. energy: -0.557 local terms energy: -68.550427 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -112.227653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.227653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.227653 (E_RNA) where: Base-Base interactions energy: -48.225 where: short stacking energy: -29.170 Base-Backbone interact. energy: 0.063 local terms energy: -65.798431 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: 7.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -335.601743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.601743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.601743 (E_RNA) where: Base-Base interactions energy: -220.189 where: short stacking energy: -109.975 Base-Backbone interact. energy: 0.370 local terms energy: -115.782882 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -23.722 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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -345.108171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.108171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.108171 (E_RNA) where: Base-Base interactions energy: -223.854 where: short stacking energy: -92.210 Base-Backbone interact. energy: -0.808 local terms energy: -120.445720 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -14.847 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -297.586222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.586222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.586222 (E_RNA) where: Base-Base interactions energy: -197.201 where: short stacking energy: -96.382 Base-Backbone interact. energy: 0.690 local terms energy: -101.075301 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -261.502148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.502148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.502148 (E_RNA) where: Base-Base interactions energy: -150.503 where: short stacking energy: -70.296 Base-Backbone interact. energy: -0.297 local terms energy: -110.858778 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -254.118230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.118230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.118230 (E_RNA) where: Base-Base interactions energy: -162.130 where: short stacking energy: -69.369 Base-Backbone interact. energy: -0.167 local terms energy: -91.821245 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -16.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -203.531163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.531163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.531163 (E_RNA) where: Base-Base interactions energy: -114.661 where: short stacking energy: -50.427 Base-Backbone interact. energy: -0.487 local terms energy: -88.382978 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -210.295815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.295815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.295815 (E_RNA) where: Base-Base interactions energy: -105.171 where: short stacking energy: -50.841 Base-Backbone interact. energy: -0.110 local terms energy: -105.015208 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -12.407 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: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -209.166275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.166275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.166275 (E_RNA) where: Base-Base interactions energy: -128.792 where: short stacking energy: -50.094 Base-Backbone interact. energy: -0.803 local terms energy: -79.570591 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -4.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -125.060129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.060129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.060129 (E_RNA) where: Base-Base interactions energy: -58.649 where: short stacking energy: -55.558 Base-Backbone interact. energy: -0.267 local terms energy: -66.291223 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -6.394 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -123.539629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.539629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.539629 (E_RNA) where: Base-Base interactions energy: -42.048 where: short stacking energy: -42.048 Base-Backbone interact. energy: -0.388 local terms energy: -81.150243 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -343.359961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.359961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.359961 (E_RNA) where: Base-Base interactions energy: -236.268 where: short stacking energy: -99.640 Base-Backbone interact. energy: -0.301 local terms energy: -106.790352 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -333.934353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.934353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.934353 (E_RNA) where: Base-Base interactions energy: -219.542 where: short stacking energy: -87.340 Base-Backbone interact. energy: -0.548 local terms energy: -113.844199 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -303.579854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.579854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.579854 (E_RNA) where: Base-Base interactions energy: -194.043 where: short stacking energy: -84.482 Base-Backbone interact. energy: -0.797 local terms energy: -108.740478 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -275.033472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.033472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.033472 (E_RNA) where: Base-Base interactions energy: -174.534 where: short stacking energy: -79.835 Base-Backbone interact. energy: -0.017 local terms energy: -100.566120 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -254.577127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.577127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.577127 (E_RNA) where: Base-Base interactions energy: -158.790 where: short stacking energy: -80.217 Base-Backbone interact. energy: -0.538 local terms energy: -95.249689 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -14.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -209.030214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.030214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.030214 (E_RNA) where: Base-Base interactions energy: -120.168 where: short stacking energy: -65.027 Base-Backbone interact. energy: -0.921 local terms energy: -87.941107 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -11.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -213.476218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.476218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.476218 (E_RNA) where: Base-Base interactions energy: -124.632 where: short stacking energy: -60.110 Base-Backbone interact. energy: 1.018 local terms energy: -89.912749 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -5.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -194.001137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.001137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.001137 (E_RNA) where: Base-Base interactions energy: -98.617 where: short stacking energy: -55.370 Base-Backbone interact. energy: -0.015 local terms energy: -95.368433 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -122.932464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.932464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.932464 (E_RNA) where: Base-Base interactions energy: -46.219 where: short stacking energy: -46.219 Base-Backbone interact. energy: -0.574 local terms energy: -76.951228 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -117.073341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.073341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.073341 (E_RNA) where: Base-Base interactions energy: -44.690 where: short stacking energy: -36.093 Base-Backbone interact. energy: -0.602 local terms energy: -74.040288 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -351.031067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.031067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.031067 (E_RNA) where: Base-Base interactions energy: -226.103 where: short stacking energy: -98.969 Base-Backbone interact. energy: -0.019 local terms energy: -124.909381 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -320.297101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.297101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.297101 (E_RNA) where: Base-Base interactions energy: -205.313 where: short stacking energy: -92.556 Base-Backbone interact. energy: -0.517 local terms energy: -114.467177 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -23.834 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: 64 Temperature: 1.000000 Total energy: -278.411890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.411890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.411890 (E_RNA) where: Base-Base interactions energy: -181.350 where: short stacking energy: -88.945 Base-Backbone interact. energy: -1.802 local terms energy: -95.635475 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -10.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -283.938628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.938628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.938628 (E_RNA) where: Base-Base interactions energy: -173.700 where: short stacking energy: -85.108 Base-Backbone interact. energy: -0.302 local terms energy: -109.936968 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -254.355694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.355694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.355694 (E_RNA) where: Base-Base interactions energy: -148.055 where: short stacking energy: -77.891 Base-Backbone interact. energy: -0.213 local terms energy: -107.000679 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -217.289007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.289007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.289007 (E_RNA) where: Base-Base interactions energy: -123.194 where: short stacking energy: -66.738 Base-Backbone interact. energy: -1.207 local terms energy: -92.887910 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -10.849 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -229.073772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.073772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.073772 (E_RNA) where: Base-Base interactions energy: -136.750 where: short stacking energy: -48.816 Base-Backbone interact. energy: -0.206 local terms energy: -92.117648 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -216.932019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.932019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.932019 (E_RNA) where: Base-Base interactions energy: -128.222 where: short stacking energy: -62.124 Base-Backbone interact. energy: -0.072 local terms energy: -89.657425 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -11.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -128.398984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.398984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.398984 (E_RNA) where: Base-Base interactions energy: -53.484 where: short stacking energy: -36.761 Base-Backbone interact. energy: -0.392 local terms energy: -74.523549 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -107.756740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.756740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.756740 (E_RNA) where: Base-Base interactions energy: -38.079 where: short stacking energy: -26.990 Base-Backbone interact. energy: 0.974 local terms energy: -71.266363 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -355.309158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.309158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.309158 (E_RNA) where: Base-Base interactions energy: -235.509 where: short stacking energy: -102.692 Base-Backbone interact. energy: -0.116 local terms energy: -119.683657 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -335.024652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.024652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.024652 (E_RNA) where: Base-Base interactions energy: -204.257 where: short stacking energy: -98.429 Base-Backbone interact. energy: 0.286 local terms energy: -131.052993 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -27.416 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: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -291.586323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.586323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.586323 (E_RNA) where: Base-Base interactions energy: -195.956 where: short stacking energy: -72.980 Base-Backbone interact. energy: -0.567 local terms energy: -95.062801 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -19.713 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: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -267.059364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.059364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.059364 (E_RNA) where: Base-Base interactions energy: -160.461 where: short stacking energy: -88.939 Base-Backbone interact. energy: -0.191 local terms energy: -106.408173 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -258.391767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.391767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.391767 (E_RNA) where: Base-Base interactions energy: -160.465 where: short stacking energy: -63.530 Base-Backbone interact. energy: -0.736 local terms energy: -97.190667 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -232.617114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.617114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.617114 (E_RNA) where: Base-Base interactions energy: -142.559 where: short stacking energy: -67.227 Base-Backbone interact. energy: 0.817 local terms energy: -90.874633 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -225.899835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.899835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.899835 (E_RNA) where: Base-Base interactions energy: -129.567 where: short stacking energy: -81.160 Base-Backbone interact. energy: -1.384 local terms energy: -94.949714 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -15.487 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: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -205.710632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.710632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.710632 (E_RNA) where: Base-Base interactions energy: -116.362 where: short stacking energy: -59.018 Base-Backbone interact. energy: -0.099 local terms energy: -89.250261 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -126.058769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.058769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.058769 (E_RNA) where: Base-Base interactions energy: -47.442 where: short stacking energy: -43.746 Base-Backbone interact. energy: 0.116 local terms energy: -78.733033 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -3.924 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: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -100.707447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.707447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.707447 (E_RNA) where: Base-Base interactions energy: -30.696 where: short stacking energy: -21.825 Base-Backbone interact. energy: -0.665 local terms energy: -70.196361 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -10.417 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: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -349.695586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.695586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.695586 (E_RNA) where: Base-Base interactions energy: -237.096 where: short stacking energy: -111.795 Base-Backbone interact. energy: -0.163 local terms energy: -112.436693 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -24.692 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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -338.172853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.172853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.172853 (E_RNA) where: Base-Base interactions energy: -228.158 where: short stacking energy: -103.636 Base-Backbone interact. energy: -0.146 local terms energy: -109.868783 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -294.054470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.054470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.054470 (E_RNA) where: Base-Base interactions energy: -185.744 where: short stacking energy: -84.295 Base-Backbone interact. energy: -0.370 local terms energy: -107.940668 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -17.023 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: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -273.173371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.173371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.173371 (E_RNA) where: Base-Base interactions energy: -173.113 where: short stacking energy: -75.694 Base-Backbone interact. energy: -0.588 local terms energy: -99.471770 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -16.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -261.548567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.548567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.548567 (E_RNA) where: Base-Base interactions energy: -165.728 where: short stacking energy: -79.539 Base-Backbone interact. energy: 0.254 local terms energy: -96.073872 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -242.162694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.162694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.162694 (E_RNA) where: Base-Base interactions energy: -146.574 where: short stacking energy: -75.469 Base-Backbone interact. energy: -0.105 local terms energy: -95.482999 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -12.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -240.951442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.951442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.951442 (E_RNA) where: Base-Base interactions energy: -152.200 where: short stacking energy: -66.428 Base-Backbone interact. energy: 2.600 local terms energy: -91.521788 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -9.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -205.525785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.525785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.525785 (E_RNA) where: Base-Base interactions energy: -125.210 where: short stacking energy: -60.342 Base-Backbone interact. energy: -0.478 local terms energy: -79.837769 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -119.483584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.483584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.483584 (E_RNA) where: Base-Base interactions energy: -49.806 where: short stacking energy: -34.498 Base-Backbone interact. energy: -0.745 local terms energy: -68.932169 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -132.454857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.454857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.454857 (E_RNA) where: Base-Base interactions energy: -54.581 where: short stacking energy: -44.467 Base-Backbone interact. energy: 0.940 local terms energy: -78.814127 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -355.632775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.632775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.632775 (E_RNA) where: Base-Base interactions energy: -240.381 where: short stacking energy: -101.401 Base-Backbone interact. energy: -0.306 local terms energy: -114.946123 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -330.871236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.871236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.871236 (E_RNA) where: Base-Base interactions energy: -222.876 where: short stacking energy: -100.842 Base-Backbone interact. energy: -0.226 local terms energy: -107.769660 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -304.891749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.891749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.891749 (E_RNA) where: Base-Base interactions energy: -194.098 where: short stacking energy: -79.865 Base-Backbone interact. energy: 1.359 local terms energy: -112.153227 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -18.503 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: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -273.634729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.634729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.634729 (E_RNA) where: Base-Base interactions energy: -183.533 where: short stacking energy: -79.878 Base-Backbone interact. energy: -0.019 local terms energy: -90.082076 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -15.415 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: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -250.167346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.167346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.167346 (E_RNA) where: Base-Base interactions energy: -151.201 where: short stacking energy: -67.767 Base-Backbone interact. energy: -1.010 local terms energy: -98.164835 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -209.405146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.405146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.405146 (E_RNA) where: Base-Base interactions energy: -132.829 where: short stacking energy: -54.101 Base-Backbone interact. energy: -1.871 local terms energy: -74.704568 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -228.092850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.092850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.092850 (E_RNA) where: Base-Base interactions energy: -140.402 where: short stacking energy: -55.390 Base-Backbone interact. energy: -1.030 local terms energy: -87.083748 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -9.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -192.971363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.971363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.971363 (E_RNA) where: Base-Base interactions energy: -110.449 where: short stacking energy: -66.915 Base-Backbone interact. energy: 2.323 local terms energy: -84.844701 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -11.479 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -133.566452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.566452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.566452 (E_RNA) where: Base-Base interactions energy: -69.369 where: short stacking energy: -40.028 Base-Backbone interact. energy: 1.262 local terms energy: -65.459205 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -123.114834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.114834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.114834 (E_RNA) where: Base-Base interactions energy: -53.329 where: short stacking energy: -34.150 Base-Backbone interact. energy: 2.152 local terms energy: -71.941656 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -360.956696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.956696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.956696 (E_RNA) where: Base-Base interactions energy: -241.481 where: short stacking energy: -103.448 Base-Backbone interact. energy: 0.614 local terms energy: -120.090078 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -347.452581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.452581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.452581 (E_RNA) where: Base-Base interactions energy: -233.821 where: short stacking energy: -100.168 Base-Backbone interact. energy: -0.919 local terms energy: -113.318225 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -330.463352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.463352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.463352 (E_RNA) where: Base-Base interactions energy: -222.282 where: short stacking energy: -95.014 Base-Backbone interact. energy: -0.721 local terms energy: -107.460724 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -268.633895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.633895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.633895 (E_RNA) where: Base-Base interactions energy: -165.050 where: short stacking energy: -73.988 Base-Backbone interact. energy: 0.395 local terms energy: -104.051040 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -16.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -246.177061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.177061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.177061 (E_RNA) where: Base-Base interactions energy: -156.104 where: short stacking energy: -68.625 Base-Backbone interact. energy: 0.461 local terms energy: -90.534200 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -14.537 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: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -214.079591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.079591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.079591 (E_RNA) where: Base-Base interactions energy: -125.504 where: short stacking energy: -60.367 Base-Backbone interact. energy: -0.100 local terms energy: -88.476019 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -6.642 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: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -243.918460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.918460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.918460 (E_RNA) where: Base-Base interactions energy: -152.266 where: short stacking energy: -66.193 Base-Backbone interact. energy: -2.694 local terms energy: -89.650421 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -200.298217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.298217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.298217 (E_RNA) where: Base-Base interactions energy: -112.330 where: short stacking energy: -64.011 Base-Backbone interact. energy: -0.535 local terms energy: -87.579437 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -12.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -119.334153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.334153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.334153 (E_RNA) where: Base-Base interactions energy: -35.811 where: short stacking energy: -33.110 Base-Backbone interact. energy: -0.637 local terms energy: -82.885602 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -6.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -120.650192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.650192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.650192 (E_RNA) where: Base-Base interactions energy: -69.369 where: short stacking energy: -37.994 Base-Backbone interact. energy: 0.115 local terms energy: -51.503323 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -8.403 flat angles P-C4'-P energy: -3.054 tors. eta vs tors. theta energy: -1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -348.266674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.266674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.266674 (E_RNA) where: Base-Base interactions energy: -230.690 where: short stacking energy: -96.950 Base-Backbone interact. energy: -0.010 local terms energy: -117.566620 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -21.613 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: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -340.319687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.319687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.319687 (E_RNA) where: Base-Base interactions energy: -217.479 where: short stacking energy: -102.424 Base-Backbone interact. energy: -0.003 local terms energy: -122.837985 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -317.022652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.022652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.022652 (E_RNA) where: Base-Base interactions energy: -206.527 where: short stacking energy: -93.091 Base-Backbone interact. energy: -0.686 local terms energy: -109.809230 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -21.195 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: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -273.669202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.669202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.669202 (E_RNA) where: Base-Base interactions energy: -179.674 where: short stacking energy: -80.945 Base-Backbone interact. energy: -0.085 local terms energy: -93.909616 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -249.566697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.566697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.566697 (E_RNA) where: Base-Base interactions energy: -155.441 where: short stacking energy: -74.405 Base-Backbone interact. energy: -0.420 local terms energy: -93.706224 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -15.434 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: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -221.164198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.164198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.164198 (E_RNA) where: Base-Base interactions energy: -130.521 where: short stacking energy: -58.358 Base-Backbone interact. energy: 0.967 local terms energy: -91.609643 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -12.914 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -238.918505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.918505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.918505 (E_RNA) where: Base-Base interactions energy: -136.318 where: short stacking energy: -70.924 Base-Backbone interact. energy: -0.267 local terms energy: -102.333733 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -14.132 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: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -187.296049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.296049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.296049 (E_RNA) where: Base-Base interactions energy: -107.836 where: short stacking energy: -61.187 Base-Backbone interact. energy: 0.927 local terms energy: -80.387914 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -5.657 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: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -131.354718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.354718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.354718 (E_RNA) where: Base-Base interactions energy: -54.822 where: short stacking energy: -40.787 Base-Backbone interact. energy: -0.273 local terms energy: -76.559281 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: 5.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -117.203096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.203096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.203096 (E_RNA) where: Base-Base interactions energy: -45.795 where: short stacking energy: -45.439 Base-Backbone interact. energy: -0.265 local terms energy: -71.143445 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -345.285566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.285566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.285566 (E_RNA) where: Base-Base interactions energy: -232.142 where: short stacking energy: -95.276 Base-Backbone interact. energy: 0.440 local terms energy: -113.583436 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -19.134 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: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -315.396140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.396140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.396140 (E_RNA) where: Base-Base interactions energy: -209.354 where: short stacking energy: -102.980 Base-Backbone interact. energy: -0.640 local terms energy: -105.402865 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -18.334 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: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -314.651979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.651979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.651979 (E_RNA) where: Base-Base interactions energy: -199.406 where: short stacking energy: -94.951 Base-Backbone interact. energy: -0.191 local terms energy: -115.054910 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -279.683441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.683441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.683441 (E_RNA) where: Base-Base interactions energy: -188.381 where: short stacking energy: -82.235 Base-Backbone interact. energy: -0.467 local terms energy: -91.174484 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -10.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -246.092647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.092647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.092647 (E_RNA) where: Base-Base interactions energy: -163.029 where: short stacking energy: -71.872 Base-Backbone interact. energy: 0.786 local terms energy: -83.849614 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -8.677 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: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -215.890672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.890672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.890672 (E_RNA) where: Base-Base interactions energy: -118.126 where: short stacking energy: -58.097 Base-Backbone interact. energy: -1.820 local terms energy: -95.944974 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -226.490285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.490285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.490285 (E_RNA) where: Base-Base interactions energy: -142.005 where: short stacking energy: -53.961 Base-Backbone interact. energy: -0.595 local terms energy: -83.890315 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -1.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -198.289384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.289384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.289384 (E_RNA) where: Base-Base interactions energy: -123.057 where: short stacking energy: -50.321 Base-Backbone interact. energy: -1.546 local terms energy: -75.635530 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -3.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -153.367669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.367669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.367669 (E_RNA) where: Base-Base interactions energy: -73.572 where: short stacking energy: -34.118 Base-Backbone interact. energy: 0.131 local terms energy: -81.170768 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -138.025196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.025196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.025196 (E_RNA) where: Base-Base interactions energy: -69.623 where: short stacking energy: -31.601 Base-Backbone interact. energy: 0.832 local terms energy: -69.234118 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: 6.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -350.122739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.122739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.122739 (E_RNA) where: Base-Base interactions energy: -228.797 where: short stacking energy: -105.344 Base-Backbone interact. energy: 0.667 local terms energy: -121.992103 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -17.665 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -316.150354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.150354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.150354 (E_RNA) where: Base-Base interactions energy: -202.668 where: short stacking energy: -77.161 Base-Backbone interact. energy: -1.215 local terms energy: -112.267382 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -20.435 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: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -295.501422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.501422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.501422 (E_RNA) where: Base-Base interactions energy: -186.447 where: short stacking energy: -72.455 Base-Backbone interact. energy: -0.181 local terms energy: -108.873337 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -11.777 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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -292.647043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.647043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.647043 (E_RNA) where: Base-Base interactions energy: -196.412 where: short stacking energy: -83.318 Base-Backbone interact. energy: -0.478 local terms energy: -95.756687 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -251.106196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.106196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.106196 (E_RNA) where: Base-Base interactions energy: -156.899 where: short stacking energy: -76.286 Base-Backbone interact. energy: -1.127 local terms energy: -93.080093 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -14.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -242.761261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.761261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.761261 (E_RNA) where: Base-Base interactions energy: -163.270 where: short stacking energy: -72.849 Base-Backbone interact. energy: -0.236 local terms energy: -79.255598 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -11.551 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: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -203.103748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.103748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.103748 (E_RNA) where: Base-Base interactions energy: -113.677 where: short stacking energy: -52.315 Base-Backbone interact. energy: -0.777 local terms energy: -88.899775 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -196.141451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.141451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.141451 (E_RNA) where: Base-Base interactions energy: -114.492 where: short stacking energy: -57.129 Base-Backbone interact. energy: -1.163 local terms energy: -80.486633 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -11.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -120.743330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.743330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.743330 (E_RNA) where: Base-Base interactions energy: -41.759 where: short stacking energy: -39.959 Base-Backbone interact. energy: -0.461 local terms energy: -78.715281 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -127.369031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.369031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.369031 (E_RNA) where: Base-Base interactions energy: -60.763 where: short stacking energy: -37.861 Base-Backbone interact. energy: -0.719 local terms energy: -65.887172 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: 0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -338.155366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.155366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.155366 (E_RNA) where: Base-Base interactions energy: -221.165 where: short stacking energy: -95.013 Base-Backbone interact. energy: -0.368 local terms energy: -116.622975 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -330.351363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.351363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.351363 (E_RNA) where: Base-Base interactions energy: -212.127 where: short stacking energy: -102.616 Base-Backbone interact. energy: -1.053 local terms energy: -117.171352 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -25.058 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: 72 Temperature: 1.000000 Total energy: -324.719427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.719427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.719427 (E_RNA) where: Base-Base interactions energy: -218.456 where: short stacking energy: -98.046 Base-Backbone interact. energy: 0.923 local terms energy: -107.187010 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -291.947237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.947237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.947237 (E_RNA) where: Base-Base interactions energy: -194.585 where: short stacking energy: -88.339 Base-Backbone interact. energy: -0.801 local terms energy: -96.561381 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -245.505354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.505354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.505354 (E_RNA) where: Base-Base interactions energy: -154.788 where: short stacking energy: -58.835 Base-Backbone interact. energy: -0.977 local terms energy: -89.740046 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -17.508 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: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -239.686927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.686927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.686927 (E_RNA) where: Base-Base interactions energy: -144.610 where: short stacking energy: -64.854 Base-Backbone interact. energy: -0.356 local terms energy: -94.720453 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -15.137 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: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -205.195038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.195038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.195038 (E_RNA) where: Base-Base interactions energy: -115.949 where: short stacking energy: -51.567 Base-Backbone interact. energy: -0.255 local terms energy: -88.990249 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -179.231295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.231295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.231295 (E_RNA) where: Base-Base interactions energy: -94.484 where: short stacking energy: -53.785 Base-Backbone interact. energy: 4.644 local terms energy: -89.392114 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -139.284256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.284256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.284256 (E_RNA) where: Base-Base interactions energy: -66.502 where: short stacking energy: -40.437 Base-Backbone interact. energy: -0.309 local terms energy: -72.473543 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: 0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -110.178287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.178287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.178287 (E_RNA) where: Base-Base interactions energy: -41.503 where: short stacking energy: -30.949 Base-Backbone interact. energy: -0.356 local terms energy: -68.319378 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -341.292141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.292141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.292141 (E_RNA) where: Base-Base interactions energy: -227.851 where: short stacking energy: -99.303 Base-Backbone interact. energy: -0.751 local terms energy: -112.690766 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -22.343 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: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -323.403753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.403753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.403753 (E_RNA) where: Base-Base interactions energy: -220.110 where: short stacking energy: -93.227 Base-Backbone interact. energy: 4.844 local terms energy: -108.137975 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -308.922352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.922352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.922352 (E_RNA) where: Base-Base interactions energy: -198.624 where: short stacking energy: -77.717 Base-Backbone interact. energy: -0.317 local terms energy: -109.982047 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -19.006 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: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -260.503787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.503787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.503787 (E_RNA) where: Base-Base interactions energy: -161.453 where: short stacking energy: -63.510 Base-Backbone interact. energy: 0.471 local terms energy: -99.522020 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -16.017 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: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -269.768464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.768464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.768464 (E_RNA) where: Base-Base interactions energy: -184.665 where: short stacking energy: -76.329 Base-Backbone interact. energy: -0.523 local terms energy: -84.580669 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -12.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -238.491218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.491218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.491218 (E_RNA) where: Base-Base interactions energy: -152.401 where: short stacking energy: -64.871 Base-Backbone interact. energy: 0.058 local terms energy: -86.148381 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -7.417 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: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -199.478230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.478230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.478230 (E_RNA) where: Base-Base interactions energy: -112.181 where: short stacking energy: -49.529 Base-Backbone interact. energy: -0.227 local terms energy: -87.759355 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -11.014 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: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -186.015099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.015099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.015099 (E_RNA) where: Base-Base interactions energy: -102.023 where: short stacking energy: -62.762 Base-Backbone interact. energy: -0.524 local terms energy: -83.468341 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -6.286 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: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -117.602128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.602128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.602128 (E_RNA) where: Base-Base interactions energy: -50.033 where: short stacking energy: -26.490 Base-Backbone interact. energy: -0.445 local terms energy: -67.215603 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: 1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -116.456925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.456925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.456925 (E_RNA) where: Base-Base interactions energy: -57.012 where: short stacking energy: -35.171 Base-Backbone interact. energy: -0.253 local terms energy: -59.290380 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: 6.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -339.757798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.757798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.757798 (E_RNA) where: Base-Base interactions energy: -224.776 where: short stacking energy: -101.165 Base-Backbone interact. energy: -1.251 local terms energy: -113.730918 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -307.771309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.771309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.771309 (E_RNA) where: Base-Base interactions energy: -203.293 where: short stacking energy: -88.765 Base-Backbone interact. energy: -0.067 local terms energy: -104.940078 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -315.040654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.040654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.040654 (E_RNA) where: Base-Base interactions energy: -213.535 where: short stacking energy: -93.129 Base-Backbone interact. energy: -0.661 local terms energy: -100.844800 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -18.695 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: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -252.178617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.178617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.178617 (E_RNA) where: Base-Base interactions energy: -147.853 where: short stacking energy: -65.487 Base-Backbone interact. energy: -0.735 local terms energy: -103.590964 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -240.629489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.629489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.629489 (E_RNA) where: Base-Base interactions energy: -155.918 where: short stacking energy: -68.580 Base-Backbone interact. energy: -0.319 local terms energy: -84.392568 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -9.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -238.159945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.159945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.159945 (E_RNA) where: Base-Base interactions energy: -135.710 where: short stacking energy: -71.108 Base-Backbone interact. energy: 0.034 local terms energy: -103.053382 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -15.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -201.120338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.120338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.120338 (E_RNA) where: Base-Base interactions energy: -116.781 where: short stacking energy: -63.288 Base-Backbone interact. energy: -0.089 local terms energy: -84.256772 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -9.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -181.922385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.922385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.922385 (E_RNA) where: Base-Base interactions energy: -100.542 where: short stacking energy: -50.828 Base-Backbone interact. energy: -0.265 local terms energy: -81.844470 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -8.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -126.383468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.383468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.383468 (E_RNA) where: Base-Base interactions energy: -43.992 where: short stacking energy: -40.487 Base-Backbone interact. energy: 1.192 local terms energy: -84.189438 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -144.111375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.111375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.111375 (E_RNA) where: Base-Base interactions energy: -84.350 where: short stacking energy: -58.487 Base-Backbone interact. energy: 3.147 local terms energy: -65.672051 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -5.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.764 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -354.200784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.200784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.200784 (E_RNA) where: Base-Base interactions energy: -235.796 where: short stacking energy: -109.522 Base-Backbone interact. energy: -0.384 local terms energy: -118.020692 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -320.759406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.759406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.759406 (E_RNA) where: Base-Base interactions energy: -213.074 where: short stacking energy: -85.487 Base-Backbone interact. energy: 2.956 local terms energy: -110.898461 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -338.362779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.362779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.362779 (E_RNA) where: Base-Base interactions energy: -228.951 where: short stacking energy: -105.010 Base-Backbone interact. energy: -0.708 local terms energy: -108.704682 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -7.927 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: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -282.293159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.293159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.293159 (E_RNA) where: Base-Base interactions energy: -178.186 where: short stacking energy: -87.166 Base-Backbone interact. energy: -0.116 local terms energy: -103.990476 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -246.295867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.295867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.295867 (E_RNA) where: Base-Base interactions energy: -161.018 where: short stacking energy: -76.070 Base-Backbone interact. energy: -3.510 local terms energy: -83.204084 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -6.760 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: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -240.938643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.938643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.938643 (E_RNA) where: Base-Base interactions energy: -135.119 where: short stacking energy: -67.517 Base-Backbone interact. energy: -1.455 local terms energy: -104.365124 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -205.548547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.548547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.548547 (E_RNA) where: Base-Base interactions energy: -110.294 where: short stacking energy: -64.063 Base-Backbone interact. energy: -0.634 local terms energy: -94.620413 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -10.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -187.103361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.103361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.103361 (E_RNA) where: Base-Base interactions energy: -102.178 where: short stacking energy: -54.941 Base-Backbone interact. energy: -0.574 local terms energy: -84.678372 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -120.360033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.360033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.360033 (E_RNA) where: Base-Base interactions energy: -48.266 where: short stacking energy: -44.024 Base-Backbone interact. energy: 1.601 local terms energy: -73.695157 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -128.759546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.759546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.759546 (E_RNA) where: Base-Base interactions energy: -59.911 where: short stacking energy: -31.320 Base-Backbone interact. energy: -0.218 local terms energy: -68.762927 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: 2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -336.884860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.884860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.884860 (E_RNA) where: Base-Base interactions energy: -230.558 where: short stacking energy: -101.959 Base-Backbone interact. energy: -0.343 local terms energy: -105.983353 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -332.019143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.019143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.019143 (E_RNA) where: Base-Base interactions energy: -219.538 where: short stacking energy: -98.137 Base-Backbone interact. energy: -0.344 local terms energy: -112.137629 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -338.659064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.659064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.659064 (E_RNA) where: Base-Base interactions energy: -234.949 where: short stacking energy: -101.259 Base-Backbone interact. energy: 0.510 local terms energy: -104.219635 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -267.280917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.280917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.280917 (E_RNA) where: Base-Base interactions energy: -171.841 where: short stacking energy: -89.034 Base-Backbone interact. energy: 0.138 local terms energy: -95.613406 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -22.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -279.598841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.598841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.598841 (E_RNA) where: Base-Base interactions energy: -179.093 where: short stacking energy: -79.560 Base-Backbone interact. energy: -0.954 local terms energy: -99.551702 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -11.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -234.014558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.014558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.014558 (E_RNA) where: Base-Base interactions energy: -133.844 where: short stacking energy: -68.203 Base-Backbone interact. energy: -0.193 local terms energy: -99.978061 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -203.706470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.706470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.706470 (E_RNA) where: Base-Base interactions energy: -120.642 where: short stacking energy: -60.623 Base-Backbone interact. energy: 2.450 local terms energy: -86.192979 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -204.026411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.026411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.026411 (E_RNA) where: Base-Base interactions energy: -105.210 where: short stacking energy: -53.915 Base-Backbone interact. energy: -0.650 local terms energy: -98.166377 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -185.590529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.590529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.590529 (E_RNA) where: Base-Base interactions energy: -116.544 where: short stacking energy: -51.352 Base-Backbone interact. energy: 0.223 local terms energy: -69.269322 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -5.038 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: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -115.804691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.804691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.804691 (E_RNA) where: Base-Base interactions energy: -38.128 where: short stacking energy: -31.014 Base-Backbone interact. energy: -0.289 local terms energy: -77.386942 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -1.627 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: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -355.121452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.121452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.121452 (E_RNA) where: Base-Base interactions energy: -241.260 where: short stacking energy: -88.152 Base-Backbone interact. energy: 2.198 local terms energy: -116.059210 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -18.489 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: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -317.857507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.857507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.857507 (E_RNA) where: Base-Base interactions energy: -211.334 where: short stacking energy: -91.200 Base-Backbone interact. energy: -0.592 local terms energy: -105.931380 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -20.968 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: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -293.954321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.954321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.954321 (E_RNA) where: Base-Base interactions energy: -182.536 where: short stacking energy: -80.852 Base-Backbone interact. energy: -0.706 local terms energy: -111.134242 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -264.686199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.686199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.686199 (E_RNA) where: Base-Base interactions energy: -168.996 where: short stacking energy: -85.129 Base-Backbone interact. energy: -0.334 local terms energy: -95.356992 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -13.832 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: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -285.704110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.704110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.704110 (E_RNA) where: Base-Base interactions energy: -183.804 where: short stacking energy: -84.388 Base-Backbone interact. energy: -0.187 local terms energy: -101.713121 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -14.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -218.333064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.333064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.333064 (E_RNA) where: Base-Base interactions energy: -122.868 where: short stacking energy: -60.775 Base-Backbone interact. energy: 0.478 local terms energy: -96.089558 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -186.853977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.853977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.853977 (E_RNA) where: Base-Base interactions energy: -103.703 where: short stacking energy: -57.191 Base-Backbone interact. energy: -0.487 local terms energy: -82.663748 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -173.830023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.830023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.830023 (E_RNA) where: Base-Base interactions energy: -93.127 where: short stacking energy: -47.774 Base-Backbone interact. energy: -0.191 local terms energy: -80.512487 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -182.042226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.042226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.042226 (E_RNA) where: Base-Base interactions energy: -96.909 where: short stacking energy: -50.546 Base-Backbone interact. energy: 1.495 local terms energy: -86.627793 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -9.476 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: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -166.732544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.732544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.732544 (E_RNA) where: Base-Base interactions energy: -98.494 where: short stacking energy: -45.720 Base-Backbone interact. energy: -0.227 local terms energy: -68.011065 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: 0.228 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: 78 Temperature: 0.900000 Total energy: -361.392627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.392627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.392627 (E_RNA) where: Base-Base interactions energy: -252.155 where: short stacking energy: -88.638 Base-Backbone interact. energy: -0.941 local terms energy: -108.295959 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -21.981 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: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -321.485014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.485014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.485014 (E_RNA) where: Base-Base interactions energy: -211.375 where: short stacking energy: -95.024 Base-Backbone interact. energy: -1.129 local terms energy: -108.981640 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -21.807 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: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -303.209347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.209347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.209347 (E_RNA) where: Base-Base interactions energy: -204.396 where: short stacking energy: -84.722 Base-Backbone interact. energy: -0.771 local terms energy: -98.042464 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -272.618749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.618749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.618749 (E_RNA) where: Base-Base interactions energy: -170.720 where: short stacking energy: -87.227 Base-Backbone interact. energy: -0.362 local terms energy: -101.537005 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -21.835 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: 78 Temperature: 1.100000 Total energy: -298.352020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.352020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.352020 (E_RNA) where: Base-Base interactions energy: -193.353 where: short stacking energy: -80.193 Base-Backbone interact. energy: -2.840 local terms energy: -102.158924 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -229.534376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.534376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.534376 (E_RNA) where: Base-Base interactions energy: -136.694 where: short stacking energy: -71.782 Base-Backbone interact. energy: -1.374 local terms energy: -91.466972 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -10.669 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: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -213.364908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.364908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.364908 (E_RNA) where: Base-Base interactions energy: -126.361 where: short stacking energy: -79.903 Base-Backbone interact. energy: -0.388 local terms energy: -91.910345 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -13.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -127.715955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.715955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.715955 (E_RNA) where: Base-Base interactions energy: -48.101 where: short stacking energy: -38.736 Base-Backbone interact. energy: -0.142 local terms energy: -79.565550 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -2.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -173.657898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.657898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.657898 (E_RNA) where: Base-Base interactions energy: -104.198 where: short stacking energy: -54.235 Base-Backbone interact. energy: 2.944 local terms energy: -72.403570 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -1.771 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: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -170.475594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.475594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.475594 (E_RNA) where: Base-Base interactions energy: -95.211 where: short stacking energy: -47.794 Base-Backbone interact. energy: -0.080 local terms energy: -75.184367 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: 0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -346.996818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.996818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.996818 (E_RNA) where: Base-Base interactions energy: -238.535 where: short stacking energy: -91.677 Base-Backbone interact. energy: -1.767 local terms energy: -107.644759 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -331.634416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.634416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.634416 (E_RNA) where: Base-Base interactions energy: -215.601 where: short stacking energy: -98.315 Base-Backbone interact. energy: -0.384 local terms energy: -115.649564 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -20.776 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: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -321.689417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.689417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.689417 (E_RNA) where: Base-Base interactions energy: -205.343 where: short stacking energy: -95.720 Base-Backbone interact. energy: -0.293 local terms energy: -116.053062 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -22.200 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -314.577337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.577337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.577337 (E_RNA) where: Base-Base interactions energy: -202.658 where: short stacking energy: -99.045 Base-Backbone interact. energy: -0.674 local terms energy: -113.016022 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -253.730619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.730619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.730619 (E_RNA) where: Base-Base interactions energy: -151.603 where: short stacking energy: -78.433 Base-Backbone interact. energy: 0.490 local terms energy: -103.343478 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -14.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -221.594827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.594827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.594827 (E_RNA) where: Base-Base interactions energy: -132.479 where: short stacking energy: -75.658 Base-Backbone interact. energy: -0.842 local terms energy: -88.274183 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -9.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -204.062285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.062285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.062285 (E_RNA) where: Base-Base interactions energy: -117.611 where: short stacking energy: -60.104 Base-Backbone interact. energy: -0.224 local terms energy: -88.984310 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -4.652 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: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -178.833410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.833410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.833410 (E_RNA) where: Base-Base interactions energy: -92.323 where: short stacking energy: -47.319 Base-Backbone interact. energy: -0.122 local terms energy: -86.388184 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -7.968 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: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -164.452764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.452764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.452764 (E_RNA) where: Base-Base interactions energy: -83.420 where: short stacking energy: -36.868 Base-Backbone interact. energy: -0.590 local terms energy: -80.442754 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -2.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -187.821479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.821479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.821479 (E_RNA) where: Base-Base interactions energy: -112.975 where: short stacking energy: -63.218 Base-Backbone interact. energy: -0.393 local terms energy: -74.453682 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -1.922 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -340.125130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.125130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.125130 (E_RNA) where: Base-Base interactions energy: -225.150 where: short stacking energy: -102.361 Base-Backbone interact. energy: 0.177 local terms energy: -115.152245 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -327.098253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.098253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.098253 (E_RNA) where: Base-Base interactions energy: -217.887 where: short stacking energy: -94.791 Base-Backbone interact. energy: -0.143 local terms energy: -110.463727 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -23.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -312.473017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.473017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.473017 (E_RNA) where: Base-Base interactions energy: -212.376 where: short stacking energy: -94.658 Base-Backbone interact. energy: -0.898 local terms energy: -99.692416 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -316.769740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.769740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.769740 (E_RNA) where: Base-Base interactions energy: -218.401 where: short stacking energy: -85.824 Base-Backbone interact. energy: -0.163 local terms energy: -98.205214 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -15.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -254.022934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.022934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.022934 (E_RNA) where: Base-Base interactions energy: -156.381 where: short stacking energy: -81.506 Base-Backbone interact. energy: 0.105 local terms energy: -99.050569 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -227.218227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.218227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.218227 (E_RNA) where: Base-Base interactions energy: -118.993 where: short stacking energy: -71.529 Base-Backbone interact. energy: -0.154 local terms energy: -108.578644 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -197.510573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.510573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.510573 (E_RNA) where: Base-Base interactions energy: -116.256 where: short stacking energy: -68.948 Base-Backbone interact. energy: -0.181 local terms energy: -81.447201 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -5.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -224.386589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.386589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.386589 (E_RNA) where: Base-Base interactions energy: -124.762 where: short stacking energy: -56.029 Base-Backbone interact. energy: 0.034 local terms energy: -99.658765 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -183.181066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.181066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.181066 (E_RNA) where: Base-Base interactions energy: -106.530 where: short stacking energy: -63.293 Base-Backbone interact. energy: -0.232 local terms energy: -76.419392 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -10.492 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -11.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -118.179387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.179387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.179387 (E_RNA) where: Base-Base interactions energy: -40.506 where: short stacking energy: -39.806 Base-Backbone interact. energy: -0.572 local terms energy: -78.333029 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -333.059169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.059169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.059169 (E_RNA) where: Base-Base interactions energy: -224.330 where: short stacking energy: -92.842 Base-Backbone interact. energy: 0.515 local terms energy: -109.939470 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -325.673710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.673710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.673710 (E_RNA) where: Base-Base interactions energy: -215.986 where: short stacking energy: -91.318 Base-Backbone interact. energy: 1.141 local terms energy: -111.605745 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -301.324599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.324599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.324599 (E_RNA) where: Base-Base interactions energy: -189.622 where: short stacking energy: -92.880 Base-Backbone interact. energy: 1.388 local terms energy: -113.090507 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -16.644 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: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -253.183806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.183806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.183806 (E_RNA) where: Base-Base interactions energy: -152.090 where: short stacking energy: -72.475 Base-Backbone interact. energy: -0.223 local terms energy: -100.870907 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -13.695 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: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -313.665532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.665532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.665532 (E_RNA) where: Base-Base interactions energy: -212.706 where: short stacking energy: -102.801 Base-Backbone interact. energy: -0.541 local terms energy: -100.418816 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -211.743283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.743283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.743283 (E_RNA) where: Base-Base interactions energy: -126.578 where: short stacking energy: -68.570 Base-Backbone interact. energy: 0.259 local terms energy: -86.059061 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -218.934327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.934327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.934327 (E_RNA) where: Base-Base interactions energy: -143.512 where: short stacking energy: -61.200 Base-Backbone interact. energy: -1.314 local terms energy: -74.108687 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -202.841874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.841874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.841874 (E_RNA) where: Base-Base interactions energy: -118.937 where: short stacking energy: -45.869 Base-Backbone interact. energy: 0.947 local terms energy: -84.852002 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -9.175 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: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -178.942720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.942720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.942720 (E_RNA) where: Base-Base interactions energy: -93.742 where: short stacking energy: -43.314 Base-Backbone interact. energy: -0.387 local terms energy: -85.232127 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -113.127143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.127143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.127143 (E_RNA) where: Base-Base interactions energy: -41.731 where: short stacking energy: -28.931 Base-Backbone interact. energy: 0.490 local terms energy: -71.886082 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -344.490135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.490135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.490135 (E_RNA) where: Base-Base interactions energy: -228.236 where: short stacking energy: -103.486 Base-Backbone interact. energy: -0.772 local terms energy: -116.354983 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -339.367144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.367144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.367144 (E_RNA) where: Base-Base interactions energy: -220.401 where: short stacking energy: -95.804 Base-Backbone interact. energy: -2.177 local terms energy: -116.971354 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -18.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -304.728009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.728009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.728009 (E_RNA) where: Base-Base interactions energy: -192.547 where: short stacking energy: -89.059 Base-Backbone interact. energy: -0.541 local terms energy: -111.639907 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -19.638 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: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -264.141738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.141738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.141738 (E_RNA) where: Base-Base interactions energy: -165.507 where: short stacking energy: -76.542 Base-Backbone interact. energy: -1.099 local terms energy: -97.535110 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -15.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -291.209394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.209394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.209394 (E_RNA) where: Base-Base interactions energy: -180.877 where: short stacking energy: -81.787 Base-Backbone interact. energy: 0.150 local terms energy: -110.481641 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -199.395000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.395000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.395000 (E_RNA) where: Base-Base interactions energy: -111.032 where: short stacking energy: -63.292 Base-Backbone interact. energy: 0.060 local terms energy: -88.422231 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -11.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -204.953182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.953182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.953182 (E_RNA) where: Base-Base interactions energy: -126.874 where: short stacking energy: -60.163 Base-Backbone interact. energy: -2.738 local terms energy: -75.340882 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -192.497271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.497271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.497271 (E_RNA) where: Base-Base interactions energy: -110.150 where: short stacking energy: -65.783 Base-Backbone interact. energy: 0.257 local terms energy: -84.061893 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -181.787316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.787316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.787316 (E_RNA) where: Base-Base interactions energy: -95.431 where: short stacking energy: -50.820 Base-Backbone interact. energy: 1.509 local terms energy: -87.865862 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -10.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -105.818242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.818242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.818242 (E_RNA) where: Base-Base interactions energy: -52.176 where: short stacking energy: -31.613 Base-Backbone interact. energy: -0.787 local terms energy: -52.855052 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: 6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -342.727770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.727770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.727770 (E_RNA) where: Base-Base interactions energy: -222.515 where: short stacking energy: -100.291 Base-Backbone interact. energy: -0.100 local terms energy: -120.500765 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -333.117247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.117247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.117247 (E_RNA) where: Base-Base interactions energy: -220.275 where: short stacking energy: -87.512 Base-Backbone interact. energy: -1.531 local terms energy: -113.108439 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -297.411045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.411045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.411045 (E_RNA) where: Base-Base interactions energy: -193.198 where: short stacking energy: -95.851 Base-Backbone interact. energy: -0.160 local terms energy: -104.053069 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -270.194761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.194761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.194761 (E_RNA) where: Base-Base interactions energy: -167.345 where: short stacking energy: -86.202 Base-Backbone interact. energy: -0.297 local terms energy: -102.553613 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -289.573778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.573778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.573778 (E_RNA) where: Base-Base interactions energy: -186.010 where: short stacking energy: -77.397 Base-Backbone interact. energy: -0.329 local terms energy: -103.350726 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -18.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -191.118755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.118755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.118755 (E_RNA) where: Base-Base interactions energy: -97.335 where: short stacking energy: -52.290 Base-Backbone interact. energy: -0.624 local terms energy: -93.838400 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -4.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -195.572883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.572883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.572883 (E_RNA) where: Base-Base interactions energy: -106.103 where: short stacking energy: -63.537 Base-Backbone interact. energy: -0.128 local terms energy: -89.341260 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -179.995905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.995905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.995905 (E_RNA) where: Base-Base interactions energy: -99.642 where: short stacking energy: -54.731 Base-Backbone interact. energy: -0.378 local terms energy: -79.976187 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -10.939 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: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -185.830606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.830606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.830606 (E_RNA) where: Base-Base interactions energy: -111.764 where: short stacking energy: -67.473 Base-Backbone interact. energy: 0.241 local terms energy: -74.377684 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -9.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -106.219212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.219212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.219212 (E_RNA) where: Base-Base interactions energy: -38.090 where: short stacking energy: -28.155 Base-Backbone interact. energy: 1.454 local terms energy: -72.186960 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -8.389 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: 2.603 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -330.714857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.714857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.714857 (E_RNA) where: Base-Base interactions energy: -231.100 where: short stacking energy: -94.259 Base-Backbone interact. energy: -0.089 local terms energy: -101.119425 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -315.762039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.762039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.762039 (E_RNA) where: Base-Base interactions energy: -208.099 where: short stacking energy: -88.241 Base-Backbone interact. energy: -1.019 local terms energy: -106.643977 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -303.667475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.667475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.667475 (E_RNA) where: Base-Base interactions energy: -188.494 where: short stacking energy: -93.444 Base-Backbone interact. energy: -0.369 local terms energy: -115.067738 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -17.858 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: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -266.046954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.046954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.046954 (E_RNA) where: Base-Base interactions energy: -164.872 where: short stacking energy: -87.869 Base-Backbone interact. energy: -1.102 local terms energy: -100.073180 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -18.164 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: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -279.314205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.314205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.314205 (E_RNA) where: Base-Base interactions energy: -174.248 where: short stacking energy: -85.421 Base-Backbone interact. energy: -0.450 local terms energy: -104.616007 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -15.871 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: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -202.882822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.882822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.882822 (E_RNA) where: Base-Base interactions energy: -114.617 where: short stacking energy: -67.022 Base-Backbone interact. energy: 0.040 local terms energy: -89.019273 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -198.818785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.818785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.818785 (E_RNA) where: Base-Base interactions energy: -119.699 where: short stacking energy: -69.743 Base-Backbone interact. energy: 0.292 local terms energy: -79.411557 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -190.339050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.339050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.339050 (E_RNA) where: Base-Base interactions energy: -108.975 where: short stacking energy: -51.019 Base-Backbone interact. energy: -1.275 local terms energy: -80.089110 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -7.968 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: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -181.283937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.283937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.283937 (E_RNA) where: Base-Base interactions energy: -100.319 where: short stacking energy: -42.290 Base-Backbone interact. energy: -0.541 local terms energy: -80.423740 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -12.310 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: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -117.205577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.205577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.205577 (E_RNA) where: Base-Base interactions energy: -55.026 where: short stacking energy: -28.959 Base-Backbone interact. energy: -1.184 local terms energy: -60.994739 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -3.494 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: 4.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -346.425768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.425768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.425768 (E_RNA) where: Base-Base interactions energy: -225.107 where: short stacking energy: -100.655 Base-Backbone interact. energy: -0.410 local terms energy: -122.226017 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -15.740 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: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -332.149066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.149066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.149066 (E_RNA) where: Base-Base interactions energy: -217.234 where: short stacking energy: -94.229 Base-Backbone interact. energy: -1.435 local terms energy: -113.828042 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -311.157514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.157514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.157514 (E_RNA) where: Base-Base interactions energy: -211.510 where: short stacking energy: -89.382 Base-Backbone interact. energy: -0.285 local terms energy: -99.362687 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -322.649981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.649981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.649981 (E_RNA) where: Base-Base interactions energy: -212.338 where: short stacking energy: -90.699 Base-Backbone interact. energy: -0.734 local terms energy: -109.577737 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -263.826326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.826326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.826326 (E_RNA) where: Base-Base interactions energy: -160.485 where: short stacking energy: -73.480 Base-Backbone interact. energy: 0.446 local terms energy: -103.787108 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -205.667085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.667085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.667085 (E_RNA) where: Base-Base interactions energy: -109.714 where: short stacking energy: -61.061 Base-Backbone interact. energy: 2.652 local terms energy: -99.257550 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -198.311804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.311804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.311804 (E_RNA) where: Base-Base interactions energy: -116.731 where: short stacking energy: -63.530 Base-Backbone interact. energy: -0.423 local terms energy: -81.158257 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -191.411551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.411551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.411551 (E_RNA) where: Base-Base interactions energy: -99.200 where: short stacking energy: -51.182 Base-Backbone interact. energy: -0.303 local terms energy: -91.908933 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -189.228905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.228905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.228905 (E_RNA) where: Base-Base interactions energy: -116.916 where: short stacking energy: -54.735 Base-Backbone interact. energy: -0.287 local terms energy: -72.402005 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -3.352 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -106.969657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.969657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.969657 (E_RNA) where: Base-Base interactions energy: -36.991 where: short stacking energy: -28.215 Base-Backbone interact. energy: 1.950 local terms energy: -71.928826 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -347.384858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.384858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.384858 (E_RNA) where: Base-Base interactions energy: -235.372 where: short stacking energy: -114.273 Base-Backbone interact. energy: -0.818 local terms energy: -111.194715 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -28.891 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: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -326.302189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.302189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.302189 (E_RNA) where: Base-Base interactions energy: -219.636 where: short stacking energy: -98.829 Base-Backbone interact. energy: -0.959 local terms energy: -105.707399 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -21.022 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: 86 Temperature: 1.000000 Total energy: -326.062639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.062639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.062639 (E_RNA) where: Base-Base interactions energy: -219.387 where: short stacking energy: -90.612 Base-Backbone interact. energy: -0.283 local terms energy: -106.393461 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -307.863529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.863529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.863529 (E_RNA) where: Base-Base interactions energy: -196.462 where: short stacking energy: -85.414 Base-Backbone interact. energy: -0.134 local terms energy: -111.267764 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -26.804 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: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -247.932927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.932927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.932927 (E_RNA) where: Base-Base interactions energy: -157.741 where: short stacking energy: -70.342 Base-Backbone interact. energy: -0.254 local terms energy: -89.962613 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -7.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -208.795385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.795385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.795385 (E_RNA) where: Base-Base interactions energy: -119.233 where: short stacking energy: -63.961 Base-Backbone interact. energy: 0.869 local terms energy: -90.430981 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -227.452512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.452512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.452512 (E_RNA) where: Base-Base interactions energy: -142.297 where: short stacking energy: -81.139 Base-Backbone interact. energy: -0.299 local terms energy: -84.856950 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -10.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -180.539242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.539242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.539242 (E_RNA) where: Base-Base interactions energy: -92.288 where: short stacking energy: -57.813 Base-Backbone interact. energy: -0.486 local terms energy: -87.765099 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -9.218 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: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -180.468298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.468298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.468298 (E_RNA) where: Base-Base interactions energy: -100.121 where: short stacking energy: -59.504 Base-Backbone interact. energy: -0.013 local terms energy: -80.334260 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -8.845 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: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -118.943198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.943198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.943198 (E_RNA) where: Base-Base interactions energy: -51.193 where: short stacking energy: -26.315 Base-Backbone interact. energy: 0.192 local terms energy: -68.923608 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: 7.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -339.631212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.631212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.631212 (E_RNA) where: Base-Base interactions energy: -221.341 where: short stacking energy: -97.595 Base-Backbone interact. energy: -0.306 local terms energy: -119.835107 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.337 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: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -320.257936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.257936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.257936 (E_RNA) where: Base-Base interactions energy: -223.785 where: short stacking energy: -94.773 Base-Backbone interact. energy: -0.268 local terms energy: -96.204288 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -19.367 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: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -323.460342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.460342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.460342 (E_RNA) where: Base-Base interactions energy: -216.669 where: short stacking energy: -97.308 Base-Backbone interact. energy: 0.423 local terms energy: -107.214014 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -285.765894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.765894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.765894 (E_RNA) where: Base-Base interactions energy: -193.910 where: short stacking energy: -74.873 Base-Backbone interact. energy: -1.509 local terms energy: -90.346824 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -10.844 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: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -250.625085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.625085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.625085 (E_RNA) where: Base-Base interactions energy: -164.673 where: short stacking energy: -77.538 Base-Backbone interact. energy: 1.165 local terms energy: -88.096454 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -216.663515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.663515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.663515 (E_RNA) where: Base-Base interactions energy: -117.951 where: short stacking energy: -61.897 Base-Backbone interact. energy: 0.617 local terms energy: -99.732446 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -212.128468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.128468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.128468 (E_RNA) where: Base-Base interactions energy: -121.815 where: short stacking energy: -67.097 Base-Backbone interact. energy: -0.459 local terms energy: -89.853603 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -11.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -197.081606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.081606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.081606 (E_RNA) where: Base-Base interactions energy: -110.369 where: short stacking energy: -50.073 Base-Backbone interact. energy: -0.257 local terms energy: -86.455312 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -6.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -180.916975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.916975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.916975 (E_RNA) where: Base-Base interactions energy: -96.250 where: short stacking energy: -48.435 Base-Backbone interact. energy: 0.382 local terms energy: -85.048288 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -9.371 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: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -132.504655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.504655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.504655 (E_RNA) where: Base-Base interactions energy: -59.271 where: short stacking energy: -34.923 Base-Backbone interact. energy: -0.399 local terms energy: -72.834637 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -3.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -344.177401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.177401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.177401 (E_RNA) where: Base-Base interactions energy: -228.137 where: short stacking energy: -103.052 Base-Backbone interact. energy: -0.285 local terms energy: -115.755418 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -26.243 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: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -328.375401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.375401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.375401 (E_RNA) where: Base-Base interactions energy: -218.679 where: short stacking energy: -84.571 Base-Backbone interact. energy: -0.328 local terms energy: -109.369190 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -17.757 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -312.728251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.728251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.728251 (E_RNA) where: Base-Base interactions energy: -204.738 where: short stacking energy: -93.330 Base-Backbone interact. energy: -2.360 local terms energy: -106.237995 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -302.740891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.740891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.740891 (E_RNA) where: Base-Base interactions energy: -201.406 where: short stacking energy: -69.603 Base-Backbone interact. energy: 0.892 local terms energy: -102.227364 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -9.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -229.702547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.702547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.702547 (E_RNA) where: Base-Base interactions energy: -129.417 where: short stacking energy: -71.293 Base-Backbone interact. energy: -1.053 local terms energy: -99.232791 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -12.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -231.029517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.029517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.029517 (E_RNA) where: Base-Base interactions energy: -152.103 where: short stacking energy: -75.371 Base-Backbone interact. energy: -0.396 local terms energy: -79.178189 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -187.304858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.304858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.304858 (E_RNA) where: Base-Base interactions energy: -100.291 where: short stacking energy: -51.512 Base-Backbone interact. energy: -2.984 local terms energy: -84.059591 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -8.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -198.049821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.049821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.049821 (E_RNA) where: Base-Base interactions energy: -114.376 where: short stacking energy: -60.226 Base-Backbone interact. energy: -0.622 local terms energy: -83.052119 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -8.357 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: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -196.740221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.740221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.740221 (E_RNA) where: Base-Base interactions energy: -118.335 where: short stacking energy: -55.989 Base-Backbone interact. energy: -0.448 local terms energy: -78.607018 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -153.957662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.957662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.957662 (E_RNA) where: Base-Base interactions energy: -69.862 where: short stacking energy: -45.381 Base-Backbone interact. energy: -0.225 local terms energy: -84.215085 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -15.602 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: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -366.601807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.601807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.601807 (E_RNA) where: Base-Base interactions energy: -248.618 where: short stacking energy: -101.210 Base-Backbone interact. energy: 1.176 local terms energy: -119.160270 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -318.354702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.354702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.354702 (E_RNA) where: Base-Base interactions energy: -213.411 where: short stacking energy: -86.340 Base-Backbone interact. energy: 0.348 local terms energy: -105.290904 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -20.602 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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -311.771782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.771782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.771782 (E_RNA) where: Base-Base interactions energy: -207.780 where: short stacking energy: -87.202 Base-Backbone interact. energy: -0.847 local terms energy: -103.144790 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -309.459592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.459592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.459592 (E_RNA) where: Base-Base interactions energy: -220.090 where: short stacking energy: -93.752 Base-Backbone interact. energy: 0.522 local terms energy: -89.891937 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -12.606 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: 89 Temperature: 1.100000 Total energy: -204.809120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.809120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.809120 (E_RNA) where: Base-Base interactions energy: -116.321 where: short stacking energy: -70.852 Base-Backbone interact. energy: -0.845 local terms energy: -87.643290 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -13.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -239.975876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.975876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.975876 (E_RNA) where: Base-Base interactions energy: -138.605 where: short stacking energy: -65.297 Base-Backbone interact. energy: -0.210 local terms energy: -102.249914 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -203.784484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.784484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.784484 (E_RNA) where: Base-Base interactions energy: -114.145 where: short stacking energy: -65.088 Base-Backbone interact. energy: -0.212 local terms energy: -89.427658 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -192.178411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.178411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.178411 (E_RNA) where: Base-Base interactions energy: -113.789 where: short stacking energy: -55.455 Base-Backbone interact. energy: 0.878 local terms energy: -79.267814 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -10.734 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: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -192.692758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.692758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.692758 (E_RNA) where: Base-Base interactions energy: -117.698 where: short stacking energy: -41.218 Base-Backbone interact. energy: -0.375 local terms energy: -76.226855 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -143.021442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.021442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.021442 (E_RNA) where: Base-Base interactions energy: -77.189 where: short stacking energy: -48.399 Base-Backbone interact. energy: 0.304 local terms energy: -68.141505 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -364.339371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.339371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.339371 (E_RNA) where: Base-Base interactions energy: -253.676 where: short stacking energy: -97.555 Base-Backbone interact. energy: -0.124 local terms energy: -110.539515 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -14.991 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: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -330.116273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.116273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.116273 (E_RNA) where: Base-Base interactions energy: -214.995 where: short stacking energy: -94.164 Base-Backbone interact. energy: -0.504 local terms energy: -114.616968 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -20.450 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: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -305.757674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.757674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.757674 (E_RNA) where: Base-Base interactions energy: -198.852 where: short stacking energy: -83.191 Base-Backbone interact. energy: -0.423 local terms energy: -106.482546 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -291.782672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.782672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.782672 (E_RNA) where: Base-Base interactions energy: -182.371 where: short stacking energy: -85.855 Base-Backbone interact. energy: -0.112 local terms energy: -109.299237 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -247.269231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.269231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.269231 (E_RNA) where: Base-Base interactions energy: -156.635 where: short stacking energy: -69.007 Base-Backbone interact. energy: -0.269 local terms energy: -90.365253 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -10.745 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: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -218.808838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.808838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.808838 (E_RNA) where: Base-Base interactions energy: -122.717 where: short stacking energy: -63.739 Base-Backbone interact. energy: -0.183 local terms energy: -96.200034 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -14.597 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: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -195.470562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.470562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.470562 (E_RNA) where: Base-Base interactions energy: -109.857 where: short stacking energy: -62.790 Base-Backbone interact. energy: -0.424 local terms energy: -85.189924 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -199.457006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.457006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.457006 (E_RNA) where: Base-Base interactions energy: -119.213 where: short stacking energy: -64.155 Base-Backbone interact. energy: -0.060 local terms energy: -80.914798 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -12.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -160.930655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.930655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.930655 (E_RNA) where: Base-Base interactions energy: -82.486 where: short stacking energy: -54.785 Base-Backbone interact. energy: -0.213 local terms energy: -78.232577 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -2.690 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: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -179.297042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.297042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.297042 (E_RNA) where: Base-Base interactions energy: -100.560 where: short stacking energy: -53.472 Base-Backbone interact. energy: -0.276 local terms energy: -78.461426 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -3.531 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: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -366.489902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.489902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.489902 (E_RNA) where: Base-Base interactions energy: -250.451 where: short stacking energy: -97.804 Base-Backbone interact. energy: -0.796 local terms energy: -115.243105 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -20.014 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: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -330.555312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.555312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.555312 (E_RNA) where: Base-Base interactions energy: -215.511 where: short stacking energy: -96.851 Base-Backbone interact. energy: -0.402 local terms energy: -114.643227 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -19.896 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: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -303.433667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.433667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.433667 (E_RNA) where: Base-Base interactions energy: -205.486 where: short stacking energy: -81.682 Base-Backbone interact. energy: -1.452 local terms energy: -96.495671 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -13.404 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: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -315.886607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.886607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.886607 (E_RNA) where: Base-Base interactions energy: -198.938 where: short stacking energy: -91.329 Base-Backbone interact. energy: 1.392 local terms energy: -118.341000 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -257.045294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.045294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.045294 (E_RNA) where: Base-Base interactions energy: -159.566 where: short stacking energy: -75.955 Base-Backbone interact. energy: -0.264 local terms energy: -97.563093 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -191.045455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.045455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.045455 (E_RNA) where: Base-Base interactions energy: -100.834 where: short stacking energy: -49.375 Base-Backbone interact. energy: -1.758 local terms energy: -88.973212 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -9.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -195.015418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.015418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.015418 (E_RNA) where: Base-Base interactions energy: -120.246 where: short stacking energy: -58.932 Base-Backbone interact. energy: -0.239 local terms energy: -74.530641 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -8.208 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: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -191.764478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.764478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.764478 (E_RNA) where: Base-Base interactions energy: -103.745 where: short stacking energy: -62.015 Base-Backbone interact. energy: 0.027 local terms energy: -88.046791 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -11.304 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: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -188.832643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.832643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.832643 (E_RNA) where: Base-Base interactions energy: -107.516 where: short stacking energy: -54.678 Base-Backbone interact. energy: -0.412 local terms energy: -81.192721 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -172.541172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.541172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.541172 (E_RNA) where: Base-Base interactions energy: -94.422 where: short stacking energy: -44.650 Base-Backbone interact. energy: -0.306 local terms energy: -77.813315 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -3.265 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: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -355.299552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.299552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.299552 (E_RNA) where: Base-Base interactions energy: -253.285 where: short stacking energy: -91.883 Base-Backbone interact. energy: -0.196 local terms energy: -101.817830 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -327.564621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.564621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.564621 (E_RNA) where: Base-Base interactions energy: -215.902 where: short stacking energy: -101.535 Base-Backbone interact. energy: -1.513 local terms energy: -110.149397 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -292.166556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.166556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.166556 (E_RNA) where: Base-Base interactions energy: -194.800 where: short stacking energy: -86.446 Base-Backbone interact. energy: -0.623 local terms energy: -96.743538 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -286.165408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.165408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.165408 (E_RNA) where: Base-Base interactions energy: -188.567 where: short stacking energy: -73.762 Base-Backbone interact. energy: 0.587 local terms energy: -98.185447 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -9.794 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: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -255.348794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.348794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.348794 (E_RNA) where: Base-Base interactions energy: -169.859 where: short stacking energy: -67.422 Base-Backbone interact. energy: 0.081 local terms energy: -85.571203 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -4.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -224.618593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.618593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.618593 (E_RNA) where: Base-Base interactions energy: -132.608 where: short stacking energy: -70.188 Base-Backbone interact. energy: 0.594 local terms energy: -92.642244 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -11.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -187.193022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.193022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.193022 (E_RNA) where: Base-Base interactions energy: -96.805 where: short stacking energy: -49.468 Base-Backbone interact. energy: 0.346 local terms energy: -90.733790 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -2.092 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: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -187.540302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.540302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.540302 (E_RNA) where: Base-Base interactions energy: -108.079 where: short stacking energy: -48.298 Base-Backbone interact. energy: -0.370 local terms energy: -79.408102 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -184.259641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.259641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.259641 (E_RNA) where: Base-Base interactions energy: -106.986 where: short stacking energy: -52.882 Base-Backbone interact. energy: 0.062 local terms energy: -77.335714 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -7.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -180.831056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.831056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.831056 (E_RNA) where: Base-Base interactions energy: -95.479 where: short stacking energy: -55.119 Base-Backbone interact. energy: -0.293 local terms energy: -85.059025 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -337.484688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.484688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.484688 (E_RNA) where: Base-Base interactions energy: -224.143 where: short stacking energy: -99.335 Base-Backbone interact. energy: -0.333 local terms energy: -113.008145 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -364.787919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.787919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.787919 (E_RNA) where: Base-Base interactions energy: -248.063 where: short stacking energy: -97.674 Base-Backbone interact. energy: 0.082 local terms energy: -116.806858 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -305.185219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.185219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.185219 (E_RNA) where: Base-Base interactions energy: -189.769 where: short stacking energy: -85.133 Base-Backbone interact. energy: -1.287 local terms energy: -114.129225 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -274.846067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.846067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.846067 (E_RNA) where: Base-Base interactions energy: -168.178 where: short stacking energy: -79.630 Base-Backbone interact. energy: -0.576 local terms energy: -106.092264 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -15.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -259.532176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.532176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.532176 (E_RNA) where: Base-Base interactions energy: -159.532 where: short stacking energy: -88.095 Base-Backbone interact. energy: -0.656 local terms energy: -99.950523 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -208.165116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.165116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.165116 (E_RNA) where: Base-Base interactions energy: -119.826 where: short stacking energy: -73.139 Base-Backbone interact. energy: -0.274 local terms energy: -88.397959 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -188.983586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.983586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.983586 (E_RNA) where: Base-Base interactions energy: -109.348 where: short stacking energy: -56.795 Base-Backbone interact. energy: -0.735 local terms energy: -80.054308 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -196.149044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.149044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.149044 (E_RNA) where: Base-Base interactions energy: -111.457 where: short stacking energy: -55.593 Base-Backbone interact. energy: 1.653 local terms energy: -87.839543 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -187.073344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.073344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.073344 (E_RNA) where: Base-Base interactions energy: -115.550 where: short stacking energy: -62.027 Base-Backbone interact. energy: -0.579 local terms energy: -71.484895 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -177.028274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.028274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.028274 (E_RNA) where: Base-Base interactions energy: -104.474 where: short stacking energy: -51.683 Base-Backbone interact. energy: 0.212 local terms energy: -72.766371 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -6.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -370.386254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.386254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.386254 (E_RNA) where: Base-Base interactions energy: -258.586 where: short stacking energy: -107.530 Base-Backbone interact. energy: -0.894 local terms energy: -110.906254 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -345.085222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.085222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.085222 (E_RNA) where: Base-Base interactions energy: -226.452 where: short stacking energy: -99.372 Base-Backbone interact. energy: -0.216 local terms energy: -118.417725 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -21.557 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: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -328.906232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.906232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.906232 (E_RNA) where: Base-Base interactions energy: -221.689 where: short stacking energy: -92.179 Base-Backbone interact. energy: -0.810 local terms energy: -106.406548 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -270.260116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.260116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.260116 (E_RNA) where: Base-Base interactions energy: -178.966 where: short stacking energy: -77.932 Base-Backbone interact. energy: 0.402 local terms energy: -91.696231 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -12.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -267.939171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.939171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.939171 (E_RNA) where: Base-Base interactions energy: -162.294 where: short stacking energy: -83.616 Base-Backbone interact. energy: -0.057 local terms energy: -106.065802 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -213.478576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.478576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.478576 (E_RNA) where: Base-Base interactions energy: -131.235 where: short stacking energy: -68.739 Base-Backbone interact. energy: -0.340 local terms energy: -81.903608 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -9.411 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: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -202.213949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.213949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.213949 (E_RNA) where: Base-Base interactions energy: -124.985 where: short stacking energy: -59.406 Base-Backbone interact. energy: -0.371 local terms energy: -81.718939 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.861 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -183.993960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.993960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.993960 (E_RNA) where: Base-Base interactions energy: -104.497 where: short stacking energy: -62.522 Base-Backbone interact. energy: 0.785 local terms energy: -81.476218 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -185.663325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.663325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.663325 (E_RNA) where: Base-Base interactions energy: -118.370 where: short stacking energy: -54.416 Base-Backbone interact. energy: 0.959 local terms energy: -68.252050 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -179.455567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.455567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.455567 (E_RNA) where: Base-Base interactions energy: -99.243 where: short stacking energy: -37.331 Base-Backbone interact. energy: -0.281 local terms energy: -79.931491 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -12.428 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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -353.375781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.375781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.375781 (E_RNA) where: Base-Base interactions energy: -233.605 where: short stacking energy: -102.566 Base-Backbone interact. energy: -0.650 local terms energy: -119.121407 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -342.964371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.964371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.964371 (E_RNA) where: Base-Base interactions energy: -232.797 where: short stacking energy: -95.801 Base-Backbone interact. energy: -1.093 local terms energy: -109.549415 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -19.540 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: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -332.651833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.651833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.651833 (E_RNA) where: Base-Base interactions energy: -220.220 where: short stacking energy: -102.389 Base-Backbone interact. energy: 0.908 local terms energy: -113.339280 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -27.073 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: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -266.210747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.210747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.210747 (E_RNA) where: Base-Base interactions energy: -167.917 where: short stacking energy: -94.264 Base-Backbone interact. energy: -0.039 local terms energy: -98.938021 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -279.029708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.029708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.029708 (E_RNA) where: Base-Base interactions energy: -183.910 where: short stacking energy: -82.572 Base-Backbone interact. energy: -1.306 local terms energy: -93.813698 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -203.893866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.893866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.893866 (E_RNA) where: Base-Base interactions energy: -118.482 where: short stacking energy: -51.895 Base-Backbone interact. energy: -0.834 local terms energy: -84.577185 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -200.711087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.711087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.711087 (E_RNA) where: Base-Base interactions energy: -117.568 where: short stacking energy: -53.052 Base-Backbone interact. energy: -0.445 local terms energy: -82.698477 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -186.397860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.397860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.397860 (E_RNA) where: Base-Base interactions energy: -104.521 where: short stacking energy: -53.788 Base-Backbone interact. energy: 0.496 local terms energy: -82.545004 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -174.060544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.060544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.060544 (E_RNA) where: Base-Base interactions energy: -91.838 where: short stacking energy: -48.789 Base-Backbone interact. energy: -0.322 local terms energy: -81.900858 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -3.551 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: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -173.614130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.614130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.614130 (E_RNA) where: Base-Base interactions energy: -102.063 where: short stacking energy: -65.812 Base-Backbone interact. energy: -0.049 local terms energy: -71.558805 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -377.431937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.431937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.431937 (E_RNA) where: Base-Base interactions energy: -252.328 where: short stacking energy: -99.226 Base-Backbone interact. energy: -1.910 local terms energy: -123.193917 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -25.246 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: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -323.627579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.627579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.627579 (E_RNA) where: Base-Base interactions energy: -217.427 where: short stacking energy: -89.251 Base-Backbone interact. energy: -0.273 local terms energy: -105.927597 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -19.897 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: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -326.525119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.525119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.525119 (E_RNA) where: Base-Base interactions energy: -200.549 where: short stacking energy: -94.681 Base-Backbone interact. energy: -0.651 local terms energy: -125.325084 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -264.413239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.413239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.413239 (E_RNA) where: Base-Base interactions energy: -159.611 where: short stacking energy: -63.761 Base-Backbone interact. energy: -0.298 local terms energy: -104.503689 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -12.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -259.449682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.449682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.449682 (E_RNA) where: Base-Base interactions energy: -166.068 where: short stacking energy: -79.726 Base-Backbone interact. energy: -0.128 local terms energy: -93.253242 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -210.622161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.622161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.622161 (E_RNA) where: Base-Base interactions energy: -107.848 where: short stacking energy: -56.847 Base-Backbone interact. energy: 0.164 local terms energy: -102.938431 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -6.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -210.878644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.878644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.878644 (E_RNA) where: Base-Base interactions energy: -125.993 where: short stacking energy: -62.422 Base-Backbone interact. energy: 1.250 local terms energy: -86.373420 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -9.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -186.475314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.475314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.475314 (E_RNA) where: Base-Base interactions energy: -103.492 where: short stacking energy: -53.827 Base-Backbone interact. energy: -0.216 local terms energy: -82.767263 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -4.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -211.033406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.033406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.033406 (E_RNA) where: Base-Base interactions energy: -122.308 where: short stacking energy: -71.516 Base-Backbone interact. energy: 2.102 local terms energy: -90.827375 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -21.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -201.248788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.248788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.248788 (E_RNA) where: Base-Base interactions energy: -113.962 where: short stacking energy: -53.828 Base-Backbone interact. energy: -0.349 local terms energy: -86.937633 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -360.314928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.314928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.314928 (E_RNA) where: Base-Base interactions energy: -245.015 where: short stacking energy: -97.290 Base-Backbone interact. energy: -0.575 local terms energy: -114.724726 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -333.342454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.342454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.342454 (E_RNA) where: Base-Base interactions energy: -217.331 where: short stacking energy: -92.072 Base-Backbone interact. energy: -0.603 local terms energy: -116.082203 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -319.060510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.060510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.060510 (E_RNA) where: Base-Base interactions energy: -208.151 where: short stacking energy: -96.726 Base-Backbone interact. energy: -0.933 local terms energy: -109.976893 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -22.465 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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -264.728663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.728663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.728663 (E_RNA) where: Base-Base interactions energy: -156.696 where: short stacking energy: -82.981 Base-Backbone interact. energy: -0.027 local terms energy: -108.005356 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -269.210307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.210307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.210307 (E_RNA) where: Base-Base interactions energy: -177.688 where: short stacking energy: -83.717 Base-Backbone interact. energy: -0.082 local terms energy: -91.440536 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -222.244473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.244473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.244473 (E_RNA) where: Base-Base interactions energy: -127.646 where: short stacking energy: -60.430 Base-Backbone interact. energy: -1.144 local terms energy: -93.747405 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -212.006888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.006888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.006888 (E_RNA) where: Base-Base interactions energy: -122.012 where: short stacking energy: -67.821 Base-Backbone interact. energy: -0.105 local terms energy: -89.889764 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -188.777735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.777735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.777735 (E_RNA) where: Base-Base interactions energy: -105.798 where: short stacking energy: -63.326 Base-Backbone interact. energy: -0.167 local terms energy: -82.812877 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -12.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -179.395449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.395449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.395449 (E_RNA) where: Base-Base interactions energy: -103.905 where: short stacking energy: -56.951 Base-Backbone interact. energy: -0.305 local terms energy: -75.185713 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -181.612793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.612793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.612793 (E_RNA) where: Base-Base interactions energy: -97.009 where: short stacking energy: -32.043 Base-Backbone interact. energy: -0.937 local terms energy: -86.038038 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -358.692264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.692264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.692264 (E_RNA) where: Base-Base interactions energy: -246.493 where: short stacking energy: -101.444 Base-Backbone interact. energy: -0.375 local terms energy: -111.824465 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -19.838 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: 98 Temperature: 0.950000 Total energy: -353.005736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.005736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.005736 (E_RNA) where: Base-Base interactions energy: -247.024 where: short stacking energy: -104.632 Base-Backbone interact. energy: -0.270 local terms energy: -105.711378 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -316.402635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.402635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.402635 (E_RNA) where: Base-Base interactions energy: -200.762 where: short stacking energy: -89.935 Base-Backbone interact. energy: -0.560 local terms energy: -115.080573 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -253.583054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.583054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.583054 (E_RNA) where: Base-Base interactions energy: -158.590 where: short stacking energy: -85.891 Base-Backbone interact. energy: -0.238 local terms energy: -94.754357 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -11.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -256.100733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.100733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.100733 (E_RNA) where: Base-Base interactions energy: -148.503 where: short stacking energy: -72.430 Base-Backbone interact. energy: -0.034 local terms energy: -107.683591 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -238.346815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.346815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.346815 (E_RNA) where: Base-Base interactions energy: -134.930 where: short stacking energy: -65.816 Base-Backbone interact. energy: -0.284 local terms energy: -103.131988 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -197.873890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.873890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.873890 (E_RNA) where: Base-Base interactions energy: -110.851 where: short stacking energy: -56.451 Base-Backbone interact. energy: -0.955 local terms energy: -87.008351 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -189.397604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.397604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.397604 (E_RNA) where: Base-Base interactions energy: -110.615 where: short stacking energy: -65.549 Base-Backbone interact. energy: -0.058 local terms energy: -78.724978 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -187.583712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.583712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.583712 (E_RNA) where: Base-Base interactions energy: -97.436 where: short stacking energy: -51.896 Base-Backbone interact. energy: 0.936 local terms energy: -91.082916 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -6.574 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: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -174.645838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.645838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.645838 (E_RNA) where: Base-Base interactions energy: -89.832 where: short stacking energy: -45.467 Base-Backbone interact. energy: 0.365 local terms energy: -85.179527 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -365.428538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.428538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.428538 (E_RNA) where: Base-Base interactions energy: -254.162 where: short stacking energy: -103.623 Base-Backbone interact. energy: -0.166 local terms energy: -111.099918 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -342.525347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.525347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.525347 (E_RNA) where: Base-Base interactions energy: -218.296 where: short stacking energy: -104.187 Base-Backbone interact. energy: -0.346 local terms energy: -124.000342 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -305.285768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.285768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.285768 (E_RNA) where: Base-Base interactions energy: -192.144 where: short stacking energy: -104.466 Base-Backbone interact. energy: -0.413 local terms energy: -112.943769 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -11.240 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: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -265.466697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.466697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.466697 (E_RNA) where: Base-Base interactions energy: -161.251 where: short stacking energy: -73.765 Base-Backbone interact. energy: -0.434 local terms energy: -103.781729 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -20.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -254.572119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.572119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.572119 (E_RNA) where: Base-Base interactions energy: -162.358 where: short stacking energy: -81.464 Base-Backbone interact. energy: -0.276 local terms energy: -91.937415 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -245.090808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.090808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.090808 (E_RNA) where: Base-Base interactions energy: -160.702 where: short stacking energy: -66.929 Base-Backbone interact. energy: -0.298 local terms energy: -84.090584 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -10.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -182.741396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.741396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.741396 (E_RNA) where: Base-Base interactions energy: -95.378 where: short stacking energy: -50.169 Base-Backbone interact. energy: -0.486 local terms energy: -86.876794 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -13.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -190.663385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.663385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.663385 (E_RNA) where: Base-Base interactions energy: -107.002 where: short stacking energy: -55.413 Base-Backbone interact. energy: -0.138 local terms energy: -84.164259 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -6.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -171.109690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.109690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.109690 (E_RNA) where: Base-Base interactions energy: -85.218 where: short stacking energy: -43.767 Base-Backbone interact. energy: -0.453 local terms energy: -85.439272 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -193.166335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.166335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.166335 (E_RNA) where: Base-Base interactions energy: -117.887 where: short stacking energy: -64.294 Base-Backbone interact. energy: -0.211 local terms energy: -75.068601 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -350.506267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.506267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.506267 (E_RNA) where: Base-Base interactions energy: -222.868 where: short stacking energy: -107.241 Base-Backbone interact. energy: -0.175 local terms energy: -127.463975 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -358.307832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.307832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.307832 (E_RNA) where: Base-Base interactions energy: -241.260 where: short stacking energy: -96.124 Base-Backbone interact. energy: -0.475 local terms energy: -116.572154 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -26.594 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: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -300.807361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.807361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.807361 (E_RNA) where: Base-Base interactions energy: -196.595 where: short stacking energy: -93.169 Base-Backbone interact. energy: 0.100 local terms energy: -104.312281 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -18.439 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: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -262.198878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.198878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.198878 (E_RNA) where: Base-Base interactions energy: -167.633 where: short stacking energy: -81.802 Base-Backbone interact. energy: -0.039 local terms energy: -94.526664 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -257.473231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.473231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.473231 (E_RNA) where: Base-Base interactions energy: -157.195 where: short stacking energy: -66.043 Base-Backbone interact. energy: -0.227 local terms energy: -100.051017 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -16.563 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: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -246.982887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.982887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.982887 (E_RNA) where: Base-Base interactions energy: -146.973 where: short stacking energy: -74.323 Base-Backbone interact. energy: -0.523 local terms energy: -99.486331 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -193.843057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.843057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.843057 (E_RNA) where: Base-Base interactions energy: -101.939 where: short stacking energy: -54.982 Base-Backbone interact. energy: -0.459 local terms energy: -91.445224 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -184.265330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.265330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.265330 (E_RNA) where: Base-Base interactions energy: -105.595 where: short stacking energy: -53.516 Base-Backbone interact. energy: -0.531 local terms energy: -78.139328 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -195.992198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.992198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.992198 (E_RNA) where: Base-Base interactions energy: -110.536 where: short stacking energy: -63.731 Base-Backbone interact. energy: -0.125 local terms energy: -85.331596 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -3.507 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -194.596389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.596389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.596389 (E_RNA) where: Base-Base interactions energy: -108.591 where: short stacking energy: -43.326 Base-Backbone interact. energy: -0.466 local terms energy: -85.538944 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -10.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -355.624654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.624654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.624654 (E_RNA) where: Base-Base interactions energy: -233.966 where: short stacking energy: -105.836 Base-Backbone interact. energy: -1.249 local terms energy: -120.823820 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -369.390580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.390580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.390580 (E_RNA) where: Base-Base interactions energy: -250.274 where: short stacking energy: -102.677 Base-Backbone interact. energy: 0.256 local terms energy: -119.372916 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -18.865 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: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -322.572180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.572180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.572180 (E_RNA) where: Base-Base interactions energy: -198.229 where: short stacking energy: -91.760 Base-Backbone interact. energy: -0.630 local terms energy: -123.713973 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -267.042550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.042550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.042550 (E_RNA) where: Base-Base interactions energy: -155.002 where: short stacking energy: -69.127 Base-Backbone interact. energy: -0.156 local terms energy: -112.295796 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -18.484 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: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -262.781185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.781185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.781185 (E_RNA) where: Base-Base interactions energy: -160.942 where: short stacking energy: -81.173 Base-Backbone interact. energy: -0.281 local terms energy: -102.042174 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -228.836344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.836344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.836344 (E_RNA) where: Base-Base interactions energy: -144.712 where: short stacking energy: -63.122 Base-Backbone interact. energy: -0.311 local terms energy: -83.812948 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -9.509 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: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -205.972217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.972217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.972217 (E_RNA) where: Base-Base interactions energy: -112.998 where: short stacking energy: -59.760 Base-Backbone interact. energy: -0.215 local terms energy: -92.759667 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -211.041013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.041013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.041013 (E_RNA) where: Base-Base interactions energy: -135.107 where: short stacking energy: -56.366 Base-Backbone interact. energy: -1.118 local terms energy: -75.318442 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -169.305379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.305379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.305379 (E_RNA) where: Base-Base interactions energy: -88.261 where: short stacking energy: -43.443 Base-Backbone interact. energy: -0.637 local terms energy: -80.441744 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -4.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -185.717731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.717731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.717731 (E_RNA) where: Base-Base interactions energy: -114.181 where: short stacking energy: -47.761 Base-Backbone interact. energy: 0.737 local terms energy: -72.369073 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -366.162584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.162584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.162584 (E_RNA) where: Base-Base interactions energy: -240.359 where: short stacking energy: -113.227 Base-Backbone interact. energy: -0.333 local terms energy: -125.470333 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -354.190193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.190193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.190193 (E_RNA) where: Base-Base interactions energy: -243.159 where: short stacking energy: -96.358 Base-Backbone interact. energy: -0.933 local terms energy: -110.098916 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -20.925 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: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -315.449654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.449654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.449654 (E_RNA) where: Base-Base interactions energy: -202.855 where: short stacking energy: -91.602 Base-Backbone interact. energy: -0.547 local terms energy: -112.047086 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -268.988895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.988895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.988895 (E_RNA) where: Base-Base interactions energy: -171.500 where: short stacking energy: -77.492 Base-Backbone interact. energy: -0.279 local terms energy: -98.169458 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -259.812632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.812632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.812632 (E_RNA) where: Base-Base interactions energy: -158.791 where: short stacking energy: -78.152 Base-Backbone interact. energy: 0.257 local terms energy: -101.435978 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -12.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -251.901466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.901466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.901466 (E_RNA) where: Base-Base interactions energy: -151.640 where: short stacking energy: -75.386 Base-Backbone interact. energy: -0.286 local terms energy: -99.975479 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -220.063738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.063738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.063738 (E_RNA) where: Base-Base interactions energy: -123.883 where: short stacking energy: -80.507 Base-Backbone interact. energy: -0.066 local terms energy: -96.115122 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -188.926723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.926723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.926723 (E_RNA) where: Base-Base interactions energy: -113.689 where: short stacking energy: -53.596 Base-Backbone interact. energy: -0.248 local terms energy: -74.989753 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -198.916072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.916072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.916072 (E_RNA) where: Base-Base interactions energy: -130.695 where: short stacking energy: -56.468 Base-Backbone interact. energy: -0.107 local terms energy: -68.114008 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -1.116 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -174.204582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.204582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.204582 (E_RNA) where: Base-Base interactions energy: -91.566 where: short stacking energy: -55.224 Base-Backbone interact. energy: -0.483 local terms energy: -82.155934 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -351.285912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.285912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.285912 (E_RNA) where: Base-Base interactions energy: -225.315 where: short stacking energy: -102.455 Base-Backbone interact. energy: -0.418 local terms energy: -125.553611 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -27.531 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: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -367.381361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.381361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.381361 (E_RNA) where: Base-Base interactions energy: -253.070 where: short stacking energy: -107.003 Base-Backbone interact. energy: -0.250 local terms energy: -114.061692 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -16.076 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: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -305.843461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.843461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.843461 (E_RNA) where: Base-Base interactions energy: -194.117 where: short stacking energy: -94.360 Base-Backbone interact. energy: -0.545 local terms energy: -111.182366 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -24.570 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: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -275.264988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.264988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.264988 (E_RNA) where: Base-Base interactions energy: -174.737 where: short stacking energy: -80.104 Base-Backbone interact. energy: -0.150 local terms energy: -100.393855 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -6.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -262.829181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.829181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.829181 (E_RNA) where: Base-Base interactions energy: -165.248 where: short stacking energy: -73.361 Base-Backbone interact. energy: -0.812 local terms energy: -98.994252 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -253.700104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.700104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.700104 (E_RNA) where: Base-Base interactions energy: -151.113 where: short stacking energy: -72.773 Base-Backbone interact. energy: -0.596 local terms energy: -101.993407 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -188.336330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.336330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.336330 (E_RNA) where: Base-Base interactions energy: -104.358 where: short stacking energy: -68.063 Base-Backbone interact. energy: 2.292 local terms energy: -86.270928 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -193.476726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.476726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.476726 (E_RNA) where: Base-Base interactions energy: -113.379 where: short stacking energy: -64.431 Base-Backbone interact. energy: -1.086 local terms energy: -79.270323 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -7.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -197.314771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.314771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.314771 (E_RNA) where: Base-Base interactions energy: -94.485 where: short stacking energy: -52.094 Base-Backbone interact. energy: -0.325 local terms energy: -102.504998 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -9.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -178.224277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.224277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.224277 (E_RNA) where: Base-Base interactions energy: -98.498 where: short stacking energy: -43.988 Base-Backbone interact. energy: -0.110 local terms energy: -79.616116 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -0.440 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: 104 Temperature: 0.900000 Total energy: -360.724997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.724997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.724997 (E_RNA) where: Base-Base interactions energy: -242.658 where: short stacking energy: -113.236 Base-Backbone interact. energy: -0.146 local terms energy: -117.921084 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -340.067813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.067813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.067813 (E_RNA) where: Base-Base interactions energy: -222.151 where: short stacking energy: -99.093 Base-Backbone interact. energy: -1.998 local terms energy: -115.918806 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -305.513193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.513193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.513193 (E_RNA) where: Base-Base interactions energy: -192.925 where: short stacking energy: -87.803 Base-Backbone interact. energy: -0.357 local terms energy: -112.232109 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -267.636784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.636784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.636784 (E_RNA) where: Base-Base interactions energy: -166.458 where: short stacking energy: -72.485 Base-Backbone interact. energy: 0.428 local terms energy: -102.068170 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -254.908183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.908183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.908183 (E_RNA) where: Base-Base interactions energy: -153.352 where: short stacking energy: -75.672 Base-Backbone interact. energy: -0.333 local terms energy: -101.222749 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -249.939724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.939724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.939724 (E_RNA) where: Base-Base interactions energy: -151.114 where: short stacking energy: -81.979 Base-Backbone interact. energy: -0.378 local terms energy: -98.447707 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -16.244 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: 104 Temperature: 1.200000 Total energy: -193.960166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.960166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.960166 (E_RNA) where: Base-Base interactions energy: -109.013 where: short stacking energy: -59.884 Base-Backbone interact. energy: -0.359 local terms energy: -84.588209 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -8.870 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: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -182.811658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.811658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.811658 (E_RNA) where: Base-Base interactions energy: -88.635 where: short stacking energy: -50.633 Base-Backbone interact. energy: -1.254 local terms energy: -94.280999 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -178.411205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.411205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.411205 (E_RNA) where: Base-Base interactions energy: -91.241 where: short stacking energy: -47.019 Base-Backbone interact. energy: -0.196 local terms energy: -86.974417 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -181.145048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.145048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.145048 (E_RNA) where: Base-Base interactions energy: -98.234 where: short stacking energy: -56.661 Base-Backbone interact. energy: -0.396 local terms energy: -82.515520 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -360.941803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.941803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.941803 (E_RNA) where: Base-Base interactions energy: -255.125 where: short stacking energy: -114.684 Base-Backbone interact. energy: -0.991 local terms energy: -104.825930 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -355.072959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.072959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.072959 (E_RNA) where: Base-Base interactions energy: -235.872 where: short stacking energy: -100.970 Base-Backbone interact. energy: -0.584 local terms energy: -118.616696 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -297.707534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.707534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.707534 (E_RNA) where: Base-Base interactions energy: -184.176 where: short stacking energy: -92.399 Base-Backbone interact. energy: -0.141 local terms energy: -113.390384 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -21.909 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: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -261.403264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.403264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.403264 (E_RNA) where: Base-Base interactions energy: -160.785 where: short stacking energy: -88.303 Base-Backbone interact. energy: -0.238 local terms energy: -100.544657 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -15.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -229.391150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.391150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.391150 (E_RNA) where: Base-Base interactions energy: -141.486 where: short stacking energy: -71.665 Base-Backbone interact. energy: -0.076 local terms energy: -87.899546 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -10.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -243.172969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.172969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.172969 (E_RNA) where: Base-Base interactions energy: -143.021 where: short stacking energy: -61.794 Base-Backbone interact. energy: -1.021 local terms energy: -99.131560 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -16.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -201.355831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.355831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.355831 (E_RNA) where: Base-Base interactions energy: -125.571 where: short stacking energy: -56.954 Base-Backbone interact. energy: -0.006 local terms energy: -75.778284 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -9.480 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: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -201.694944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.694944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.694944 (E_RNA) where: Base-Base interactions energy: -117.814 where: short stacking energy: -62.383 Base-Backbone interact. energy: 0.259 local terms energy: -84.140695 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -6.871 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: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -180.145561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.145561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.145561 (E_RNA) where: Base-Base interactions energy: -95.224 where: short stacking energy: -50.705 Base-Backbone interact. energy: 1.335 local terms energy: -86.256746 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -9.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -182.059881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.059881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.059881 (E_RNA) where: Base-Base interactions energy: -110.392 where: short stacking energy: -50.552 Base-Backbone interact. energy: -0.200 local terms energy: -71.468504 where: bonds (distance) C4'-P energy: -9.102 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -9.412 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: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -374.568984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.568984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.568984 (E_RNA) where: Base-Base interactions energy: -252.873 where: short stacking energy: -106.009 Base-Backbone interact. energy: 1.548 local terms energy: -123.244621 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -20.194 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: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -341.723528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.723528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.723528 (E_RNA) where: Base-Base interactions energy: -229.207 where: short stacking energy: -93.310 Base-Backbone interact. energy: -0.629 local terms energy: -111.887138 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -26.800 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: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -275.377770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.377770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.377770 (E_RNA) where: Base-Base interactions energy: -174.505 where: short stacking energy: -93.417 Base-Backbone interact. energy: -0.272 local terms energy: -101.379212 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -296.008443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.008443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.008443 (E_RNA) where: Base-Base interactions energy: -189.110 where: short stacking energy: -90.736 Base-Backbone interact. energy: -0.029 local terms energy: -107.126160 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -253.241868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.241868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.241868 (E_RNA) where: Base-Base interactions energy: -150.939 where: short stacking energy: -74.197 Base-Backbone interact. energy: -1.297 local terms energy: -101.006490 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -257.591571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.591571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.591571 (E_RNA) where: Base-Base interactions energy: -161.779 where: short stacking energy: -73.780 Base-Backbone interact. energy: -0.596 local terms energy: -95.397892 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -204.082222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.082222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.082222 (E_RNA) where: Base-Base interactions energy: -117.415 where: short stacking energy: -60.934 Base-Backbone interact. energy: -0.311 local terms energy: -86.356959 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -8.288 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: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -179.760708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.760708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.760708 (E_RNA) where: Base-Base interactions energy: -109.829 where: short stacking energy: -51.719 Base-Backbone interact. energy: -0.730 local terms energy: -69.201780 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -188.098476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.098476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.098476 (E_RNA) where: Base-Base interactions energy: -100.767 where: short stacking energy: -44.894 Base-Backbone interact. energy: -0.536 local terms energy: -86.795094 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -14.660 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -183.902303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.902303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.902303 (E_RNA) where: Base-Base interactions energy: -101.478 where: short stacking energy: -55.895 Base-Backbone interact. energy: -0.263 local terms energy: -82.290394 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -365.616433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.616433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.616433 (E_RNA) where: Base-Base interactions energy: -249.991 where: short stacking energy: -100.730 Base-Backbone interact. energy: -1.656 local terms energy: -113.969153 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -344.296040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.296040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.296040 (E_RNA) where: Base-Base interactions energy: -231.625 where: short stacking energy: -95.954 Base-Backbone interact. energy: 0.200 local terms energy: -112.881373 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -270.735264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.735264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.735264 (E_RNA) where: Base-Base interactions energy: -170.027 where: short stacking energy: -75.622 Base-Backbone interact. energy: -0.255 local terms energy: -100.453468 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -14.398 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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -293.064824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.064824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.064824 (E_RNA) where: Base-Base interactions energy: -185.562 where: short stacking energy: -84.470 Base-Backbone interact. energy: -0.323 local terms energy: -107.179424 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -253.412237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.412237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.412237 (E_RNA) where: Base-Base interactions energy: -162.082 where: short stacking energy: -82.832 Base-Backbone interact. energy: -0.989 local terms energy: -90.341466 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -242.716976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.716976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.716976 (E_RNA) where: Base-Base interactions energy: -147.247 where: short stacking energy: -69.928 Base-Backbone interact. energy: -0.479 local terms energy: -94.991683 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -11.807 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: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -195.105379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.105379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.105379 (E_RNA) where: Base-Base interactions energy: -110.727 where: short stacking energy: -60.173 Base-Backbone interact. energy: -0.533 local terms energy: -83.845314 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -10.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -228.769694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.769694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.769694 (E_RNA) where: Base-Base interactions energy: -135.936 where: short stacking energy: -67.665 Base-Backbone interact. energy: -0.475 local terms energy: -92.358895 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -10.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -178.649066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.649066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.649066 (E_RNA) where: Base-Base interactions energy: -96.697 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.266 local terms energy: -81.686305 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: 0.479 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: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -173.998588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.998588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.998588 (E_RNA) where: Base-Base interactions energy: -91.255 where: short stacking energy: -48.808 Base-Backbone interact. energy: -0.397 local terms energy: -82.346439 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -5.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -379.191620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.191620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.191620 (E_RNA) where: Base-Base interactions energy: -258.454 where: short stacking energy: -113.173 Base-Backbone interact. energy: -2.287 local terms energy: -118.451081 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -355.758428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.758428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.758428 (E_RNA) where: Base-Base interactions energy: -240.160 where: short stacking energy: -96.977 Base-Backbone interact. energy: -0.113 local terms energy: -115.485221 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -23.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -303.359359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.359359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.359359 (E_RNA) where: Base-Base interactions energy: -194.604 where: short stacking energy: -95.052 Base-Backbone interact. energy: -0.800 local terms energy: -107.955374 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -276.019125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.019125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.019125 (E_RNA) where: Base-Base interactions energy: -185.841 where: short stacking energy: -92.316 Base-Backbone interact. energy: -0.211 local terms energy: -89.967810 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -267.424848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.424848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.424848 (E_RNA) where: Base-Base interactions energy: -166.683 where: short stacking energy: -60.145 Base-Backbone interact. energy: -1.236 local terms energy: -99.505395 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -16.276 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: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -244.264061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.264061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.264061 (E_RNA) where: Base-Base interactions energy: -147.214 where: short stacking energy: -69.415 Base-Backbone interact. energy: -0.624 local terms energy: -96.426279 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -207.148830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.148830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.148830 (E_RNA) where: Base-Base interactions energy: -109.253 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.139 local terms energy: -97.757150 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -15.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -182.476216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.476216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.476216 (E_RNA) where: Base-Base interactions energy: -106.151 where: short stacking energy: -56.135 Base-Backbone interact. energy: -0.523 local terms energy: -75.802467 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -192.818530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.818530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.818530 (E_RNA) where: Base-Base interactions energy: -121.054 where: short stacking energy: -66.890 Base-Backbone interact. energy: -0.156 local terms energy: -71.608289 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -10.939 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: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -176.256127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.256127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.256127 (E_RNA) where: Base-Base interactions energy: -98.460 where: short stacking energy: -49.036 Base-Backbone interact. energy: 1.559 local terms energy: -79.354622 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -6.133 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: 109 Temperature: 0.900000 Total energy: -383.511032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.511032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.511032 (E_RNA) where: Base-Base interactions energy: -255.029 where: short stacking energy: -99.169 Base-Backbone interact. energy: -1.208 local terms energy: -127.274087 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -357.845525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.845525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.845525 (E_RNA) where: Base-Base interactions energy: -249.137 where: short stacking energy: -102.166 Base-Backbone interact. energy: 0.437 local terms energy: -109.145812 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -301.096805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.096805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.096805 (E_RNA) where: Base-Base interactions energy: -194.210 where: short stacking energy: -101.468 Base-Backbone interact. energy: -0.317 local terms energy: -106.570361 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -262.379348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.379348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.379348 (E_RNA) where: Base-Base interactions energy: -168.022 where: short stacking energy: -80.895 Base-Backbone interact. energy: -2.353 local terms energy: -92.004789 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -281.832376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.832376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.832376 (E_RNA) where: Base-Base interactions energy: -174.412 where: short stacking energy: -80.815 Base-Backbone interact. energy: 0.439 local terms energy: -107.859347 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -17.750 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: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -245.934097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.934097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.934097 (E_RNA) where: Base-Base interactions energy: -146.581 where: short stacking energy: -68.403 Base-Backbone interact. energy: -0.338 local terms energy: -100.112405 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -9.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -182.488546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.488546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.488546 (E_RNA) where: Base-Base interactions energy: -93.104 where: short stacking energy: -48.539 Base-Backbone interact. energy: -0.533 local terms energy: -88.852146 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: 0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -196.029421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.029421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.029421 (E_RNA) where: Base-Base interactions energy: -102.334 where: short stacking energy: -54.343 Base-Backbone interact. energy: -0.364 local terms energy: -93.331333 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -9.161 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: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -194.210199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.210199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.210199 (E_RNA) where: Base-Base interactions energy: -114.842 where: short stacking energy: -41.937 Base-Backbone interact. energy: -0.934 local terms energy: -78.434093 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -6.375 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: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -164.424310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.424310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.424310 (E_RNA) where: Base-Base interactions energy: -79.126 where: short stacking energy: -43.202 Base-Backbone interact. energy: -0.277 local terms energy: -86.172952 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -367.403323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.403323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.403323 (E_RNA) where: Base-Base interactions energy: -257.478 where: short stacking energy: -106.356 Base-Backbone interact. energy: 0.533 local terms energy: -110.458428 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -374.761914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.761914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.761914 (E_RNA) where: Base-Base interactions energy: -270.904 where: short stacking energy: -100.251 Base-Backbone interact. energy: -0.214 local terms energy: -103.646612 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -315.441340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.441340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.441340 (E_RNA) where: Base-Base interactions energy: -201.991 where: short stacking energy: -100.401 Base-Backbone interact. energy: 0.016 local terms energy: -113.466356 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -27.384 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: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -277.591727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.591727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.591727 (E_RNA) where: Base-Base interactions energy: -173.908 where: short stacking energy: -83.033 Base-Backbone interact. energy: -0.911 local terms energy: -102.773004 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -15.384 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: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -279.953359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.953359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.953359 (E_RNA) where: Base-Base interactions energy: -171.816 where: short stacking energy: -74.811 Base-Backbone interact. energy: -1.436 local terms energy: -106.701067 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -242.748616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.748616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.748616 (E_RNA) where: Base-Base interactions energy: -157.208 where: short stacking energy: -64.332 Base-Backbone interact. energy: -1.001 local terms energy: -84.539416 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -9.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -197.518943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.518943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.518943 (E_RNA) where: Base-Base interactions energy: -117.692 where: short stacking energy: -59.511 Base-Backbone interact. energy: -0.256 local terms energy: -79.570599 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -186.202397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.202397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.202397 (E_RNA) where: Base-Base interactions energy: -100.079 where: short stacking energy: -51.649 Base-Backbone interact. energy: 0.578 local terms energy: -86.701287 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -217.177437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.177437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.177437 (E_RNA) where: Base-Base interactions energy: -135.561 where: short stacking energy: -60.732 Base-Backbone interact. energy: -0.316 local terms energy: -81.300731 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -10.431 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: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -183.738931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.738931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.738931 (E_RNA) where: Base-Base interactions energy: -100.116 where: short stacking energy: -56.999 Base-Backbone interact. energy: -0.097 local terms energy: -83.526247 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -2.648 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: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -376.254419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.254419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.254419 (E_RNA) where: Base-Base interactions energy: -260.531 where: short stacking energy: -113.990 Base-Backbone interact. energy: -0.643 local terms energy: -115.081045 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -378.888658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.888658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.888658 (E_RNA) where: Base-Base interactions energy: -253.606 where: short stacking energy: -103.449 Base-Backbone interact. energy: -0.309 local terms energy: -124.973916 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -294.809552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.809552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.809552 (E_RNA) where: Base-Base interactions energy: -189.730 where: short stacking energy: -82.429 Base-Backbone interact. energy: -1.005 local terms energy: -104.961650 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -269.200630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.200630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.200630 (E_RNA) where: Base-Base interactions energy: -160.145 where: short stacking energy: -80.347 Base-Backbone interact. energy: -0.628 local terms energy: -108.427807 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -250.935286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.935286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.935286 (E_RNA) where: Base-Base interactions energy: -154.812 where: short stacking energy: -73.404 Base-Backbone interact. energy: 0.605 local terms energy: -96.727987 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -14.730 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: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -243.907156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.907156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.907156 (E_RNA) where: Base-Base interactions energy: -155.985 where: short stacking energy: -64.636 Base-Backbone interact. energy: -0.304 local terms energy: -87.618535 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -196.166598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.166598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.166598 (E_RNA) where: Base-Base interactions energy: -124.684 where: short stacking energy: -57.126 Base-Backbone interact. energy: 0.784 local terms energy: -72.522003 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -234.020534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.020534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.020534 (E_RNA) where: Base-Base interactions energy: -141.212 where: short stacking energy: -68.949 Base-Backbone interact. energy: -0.277 local terms energy: -92.531668 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -15.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -199.917130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.917130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.917130 (E_RNA) where: Base-Base interactions energy: -131.971 where: short stacking energy: -51.580 Base-Backbone interact. energy: 1.816 local terms energy: -69.761242 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -10.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -187.761875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.761875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.761875 (E_RNA) where: Base-Base interactions energy: -97.280 where: short stacking energy: -41.945 Base-Backbone interact. energy: -0.429 local terms energy: -90.053556 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -403.393693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.393693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.393693 (E_RNA) where: Base-Base interactions energy: -286.487 where: short stacking energy: -114.570 Base-Backbone interact. energy: -0.024 local terms energy: -116.883136 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -366.938734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.938734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.938734 (E_RNA) where: Base-Base interactions energy: -243.141 where: short stacking energy: -106.321 Base-Backbone interact. energy: -0.787 local terms energy: -123.010840 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -299.221894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.221894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.221894 (E_RNA) where: Base-Base interactions energy: -193.828 where: short stacking energy: -88.452 Base-Backbone interact. energy: -0.187 local terms energy: -105.365524 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -275.087432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.087432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.087432 (E_RNA) where: Base-Base interactions energy: -168.264 where: short stacking energy: -85.428 Base-Backbone interact. energy: -1.012 local terms energy: -105.811867 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -284.925052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.925052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.925052 (E_RNA) where: Base-Base interactions energy: -182.015 where: short stacking energy: -82.385 Base-Backbone interact. energy: -0.240 local terms energy: -104.996962 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -252.164665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.164665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.164665 (E_RNA) where: Base-Base interactions energy: -169.473 where: short stacking energy: -62.013 Base-Backbone interact. energy: 0.019 local terms energy: -82.710867 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -6.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -267.213347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.213347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.213347 (E_RNA) where: Base-Base interactions energy: -165.972 where: short stacking energy: -86.278 Base-Backbone interact. energy: -0.608 local terms energy: -100.634092 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -207.471548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.471548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.471548 (E_RNA) where: Base-Base interactions energy: -120.516 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.454 local terms energy: -86.501165 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -5.848 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: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -200.428746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.428746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.428746 (E_RNA) where: Base-Base interactions energy: -120.699 where: short stacking energy: -64.028 Base-Backbone interact. energy: -0.518 local terms energy: -79.211843 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -2.448 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -165.446383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.446383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.446383 (E_RNA) where: Base-Base interactions energy: -98.272 where: short stacking energy: -32.629 Base-Backbone interact. energy: 1.568 local terms energy: -68.741522 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: 2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -388.512277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.512277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.512277 (E_RNA) where: Base-Base interactions energy: -269.818 where: short stacking energy: -100.741 Base-Backbone interact. energy: -0.232 local terms energy: -118.871653 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -358.179062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.179062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.179062 (E_RNA) where: Base-Base interactions energy: -242.016 where: short stacking energy: -97.046 Base-Backbone interact. energy: -0.515 local terms energy: -116.634268 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -301.497807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.497807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.497807 (E_RNA) where: Base-Base interactions energy: -189.985 where: short stacking energy: -77.853 Base-Backbone interact. energy: -2.009 local terms energy: -109.683631 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -284.605699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.605699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.605699 (E_RNA) where: Base-Base interactions energy: -178.406 where: short stacking energy: -87.144 Base-Backbone interact. energy: -0.086 local terms energy: -106.114377 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -18.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -251.799870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.799870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.799870 (E_RNA) where: Base-Base interactions energy: -151.110 where: short stacking energy: -66.841 Base-Backbone interact. energy: -2.353 local terms energy: -99.115685 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -12.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -249.865643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.865643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.865643 (E_RNA) where: Base-Base interactions energy: -155.233 where: short stacking energy: -76.388 Base-Backbone interact. energy: -0.537 local terms energy: -94.095813 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -14.114 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: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -231.625472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.625472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.625472 (E_RNA) where: Base-Base interactions energy: -155.282 where: short stacking energy: -76.853 Base-Backbone interact. energy: 1.119 local terms energy: -77.463127 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -7.036 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: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -202.495107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.495107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.495107 (E_RNA) where: Base-Base interactions energy: -124.043 where: short stacking energy: -65.378 Base-Backbone interact. energy: -0.414 local terms energy: -79.625377 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -168.560217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.560217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.560217 (E_RNA) where: Base-Base interactions energy: -102.148 where: short stacking energy: -52.814 Base-Backbone interact. energy: -0.331 local terms energy: -66.081560 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -2.170 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -175.973348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.973348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.973348 (E_RNA) where: Base-Base interactions energy: -90.702 where: short stacking energy: -58.613 Base-Backbone interact. energy: -0.122 local terms energy: -85.149018 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -6.916 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: 114 Temperature: 0.900000 Total energy: -404.328339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.328339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.328339 (E_RNA) where: Base-Base interactions energy: -287.158 where: short stacking energy: -113.460 Base-Backbone interact. energy: -0.784 local terms energy: -116.385979 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -30.642 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: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -372.729666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.729666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.729666 (E_RNA) where: Base-Base interactions energy: -248.442 where: short stacking energy: -108.747 Base-Backbone interact. energy: -0.835 local terms energy: -123.871196 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -299.875897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.875897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.875897 (E_RNA) where: Base-Base interactions energy: -186.022 where: short stacking energy: -88.077 Base-Backbone interact. energy: -0.292 local terms energy: -113.723697 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -284.149459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.149459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.149459 (E_RNA) where: Base-Base interactions energy: -180.549 where: short stacking energy: -88.257 Base-Backbone interact. energy: -0.236 local terms energy: -103.364804 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -17.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -253.418864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.418864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.418864 (E_RNA) where: Base-Base interactions energy: -158.478 where: short stacking energy: -80.573 Base-Backbone interact. energy: -0.325 local terms energy: -94.615309 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -261.097517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.097517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.097517 (E_RNA) where: Base-Base interactions energy: -165.352 where: short stacking energy: -78.219 Base-Backbone interact. energy: -0.044 local terms energy: -95.701075 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -211.560260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.560260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.560260 (E_RNA) where: Base-Base interactions energy: -125.618 where: short stacking energy: -65.077 Base-Backbone interact. energy: 0.412 local terms energy: -89.715841 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -9.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -194.192685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.192685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.192685 (E_RNA) where: Base-Base interactions energy: -105.376 where: short stacking energy: -56.158 Base-Backbone interact. energy: -1.137 local terms energy: -87.680236 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -3.748 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: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -180.256988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.256988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.256988 (E_RNA) where: Base-Base interactions energy: -108.859 where: short stacking energy: -55.141 Base-Backbone interact. energy: 0.268 local terms energy: -71.665963 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -173.408780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.408780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.408780 (E_RNA) where: Base-Base interactions energy: -101.427 where: short stacking energy: -63.727 Base-Backbone interact. energy: 0.082 local terms energy: -72.063178 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -4.450 tors. eta vs tors. theta energy: -2.841 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: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -396.507328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.507328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.507328 (E_RNA) where: Base-Base interactions energy: -267.885 where: short stacking energy: -106.257 Base-Backbone interact. energy: -0.802 local terms energy: -127.820392 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -30.989 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: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -367.643075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.643075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.643075 (E_RNA) where: Base-Base interactions energy: -248.625 where: short stacking energy: -102.559 Base-Backbone interact. energy: -0.361 local terms energy: -118.657520 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -304.137570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.137570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.137570 (E_RNA) where: Base-Base interactions energy: -193.312 where: short stacking energy: -92.646 Base-Backbone interact. energy: -0.359 local terms energy: -110.466386 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -21.778 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: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -273.217210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.217210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.217210 (E_RNA) where: Base-Base interactions energy: -159.785 where: short stacking energy: -80.838 Base-Backbone interact. energy: -0.393 local terms energy: -114.675933 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -283.071656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.071656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.071656 (E_RNA) where: Base-Base interactions energy: -189.027 where: short stacking energy: -86.653 Base-Backbone interact. energy: -0.237 local terms energy: -93.808206 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -240.666926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.666926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.666926 (E_RNA) where: Base-Base interactions energy: -143.692 where: short stacking energy: -71.033 Base-Backbone interact. energy: -0.339 local terms energy: -96.635987 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -10.894 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: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -188.376066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.376066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.376066 (E_RNA) where: Base-Base interactions energy: -113.785 where: short stacking energy: -61.226 Base-Backbone interact. energy: 3.050 local terms energy: -77.640297 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -15.602 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -193.609758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.609758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.609758 (E_RNA) where: Base-Base interactions energy: -110.101 where: short stacking energy: -57.029 Base-Backbone interact. energy: 2.207 local terms energy: -88.391554 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.676 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -194.882306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.882306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.882306 (E_RNA) where: Base-Base interactions energy: -116.245 where: short stacking energy: -70.715 Base-Backbone interact. energy: -0.034 local terms energy: -78.603346 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -10.247 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: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -177.564964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.564964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.564964 (E_RNA) where: Base-Base interactions energy: -91.851 where: short stacking energy: -50.321 Base-Backbone interact. energy: -1.501 local terms energy: -84.212995 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -374.054522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.054522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.054522 (E_RNA) where: Base-Base interactions energy: -260.318 where: short stacking energy: -97.119 Base-Backbone interact. energy: 0.551 local terms energy: -114.288512 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -18.556 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: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -380.088659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.088659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.088659 (E_RNA) where: Base-Base interactions energy: -263.904 where: short stacking energy: -97.727 Base-Backbone interact. energy: -0.010 local terms energy: -116.821124 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -294.539664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.539664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.539664 (E_RNA) where: Base-Base interactions energy: -181.354 where: short stacking energy: -76.105 Base-Backbone interact. energy: -0.206 local terms energy: -112.979612 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -13.355 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: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -284.992189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.992189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.992189 (E_RNA) where: Base-Base interactions energy: -178.311 where: short stacking energy: -77.814 Base-Backbone interact. energy: 2.364 local terms energy: -109.307723 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -264.418541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.418541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.418541 (E_RNA) where: Base-Base interactions energy: -175.654 where: short stacking energy: -77.511 Base-Backbone interact. energy: -0.316 local terms energy: -88.448794 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -262.271816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.271816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.271816 (E_RNA) where: Base-Base interactions energy: -177.608 where: short stacking energy: -67.810 Base-Backbone interact. energy: 1.815 local terms energy: -87.274539 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -218.526034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.526034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.526034 (E_RNA) where: Base-Base interactions energy: -122.605 where: short stacking energy: -52.525 Base-Backbone interact. energy: 0.134 local terms energy: -96.055079 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -187.317792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.317792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.317792 (E_RNA) where: Base-Base interactions energy: -100.605 where: short stacking energy: -42.610 Base-Backbone interact. energy: -0.206 local terms energy: -86.506501 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -11.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -187.518270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.518270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.518270 (E_RNA) where: Base-Base interactions energy: -101.935 where: short stacking energy: -51.475 Base-Backbone interact. energy: -0.589 local terms energy: -87.080688 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -188.288127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.288127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.288127 (E_RNA) where: Base-Base interactions energy: -121.110 where: short stacking energy: -56.417 Base-Backbone interact. energy: -1.552 local terms energy: -66.589768 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -405.182376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.182376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.182376 (E_RNA) where: Base-Base interactions energy: -291.238 where: short stacking energy: -107.505 Base-Backbone interact. energy: -0.083 local terms energy: -113.861045 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -369.368721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.368721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.368721 (E_RNA) where: Base-Base interactions energy: -256.926 where: short stacking energy: -103.674 Base-Backbone interact. energy: -1.089 local terms energy: -111.656048 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -300.540336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.540336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.540336 (E_RNA) where: Base-Base interactions energy: -183.595 where: short stacking energy: -99.916 Base-Backbone interact. energy: 0.153 local terms energy: -117.098507 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -293.758747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.758747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.758747 (E_RNA) where: Base-Base interactions energy: -186.438 where: short stacking energy: -87.379 Base-Backbone interact. energy: 0.477 local terms energy: -107.797063 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -266.176167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.176167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.176167 (E_RNA) where: Base-Base interactions energy: -161.489 where: short stacking energy: -80.697 Base-Backbone interact. energy: -0.987 local terms energy: -103.700455 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -235.295115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.295115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.295115 (E_RNA) where: Base-Base interactions energy: -144.164 where: short stacking energy: -74.230 Base-Backbone interact. energy: -2.067 local terms energy: -89.064787 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -249.245032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.245032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.245032 (E_RNA) where: Base-Base interactions energy: -158.989 where: short stacking energy: -79.121 Base-Backbone interact. energy: -0.342 local terms energy: -89.914673 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -199.608046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.608046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.608046 (E_RNA) where: Base-Base interactions energy: -129.160 where: short stacking energy: -45.768 Base-Backbone interact. energy: -0.399 local terms energy: -75.057951 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: 2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -185.334054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.334054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.334054 (E_RNA) where: Base-Base interactions energy: -115.540 where: short stacking energy: -64.341 Base-Backbone interact. energy: -0.310 local terms energy: -69.484099 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -9.495 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -179.420402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.420402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.420402 (E_RNA) where: Base-Base interactions energy: -100.402 where: short stacking energy: -48.934 Base-Backbone interact. energy: 0.147 local terms energy: -79.204355 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -11.076 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: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -410.758214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.758214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.758214 (E_RNA) where: Base-Base interactions energy: -289.579 where: short stacking energy: -100.844 Base-Backbone interact. energy: -0.773 local terms energy: -120.745715 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -371.032151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.032151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.032151 (E_RNA) where: Base-Base interactions energy: -257.678 where: short stacking energy: -99.380 Base-Backbone interact. energy: -0.174 local terms energy: -113.179805 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -292.990895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.990895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.990895 (E_RNA) where: Base-Base interactions energy: -175.821 where: short stacking energy: -85.685 Base-Backbone interact. energy: -0.412 local terms energy: -117.552076 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -271.283730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.283730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.283730 (E_RNA) where: Base-Base interactions energy: -169.480 where: short stacking energy: -94.742 Base-Backbone interact. energy: -0.187 local terms energy: -101.617466 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -20.726 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: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -290.607474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.607474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.607474 (E_RNA) where: Base-Base interactions energy: -176.137 where: short stacking energy: -86.071 Base-Backbone interact. energy: -1.507 local terms energy: -112.963425 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -241.217990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.217990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.217990 (E_RNA) where: Base-Base interactions energy: -146.254 where: short stacking energy: -74.316 Base-Backbone interact. energy: -0.383 local terms energy: -94.844514 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -247.956473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.956473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.956473 (E_RNA) where: Base-Base interactions energy: -156.079 where: short stacking energy: -70.498 Base-Backbone interact. energy: -1.218 local terms energy: -90.660038 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -220.644743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.644743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.644743 (E_RNA) where: Base-Base interactions energy: -120.366 where: short stacking energy: -55.320 Base-Backbone interact. energy: -1.035 local terms energy: -99.243997 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -11.360 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: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -188.466347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.466347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.466347 (E_RNA) where: Base-Base interactions energy: -99.100 where: short stacking energy: -52.887 Base-Backbone interact. energy: -1.143 local terms energy: -89.975619 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -179.919542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.919542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.919542 (E_RNA) where: Base-Base interactions energy: -104.310 where: short stacking energy: -57.168 Base-Backbone interact. energy: -0.226 local terms energy: -75.383433 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -415.583669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.583669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.583669 (E_RNA) where: Base-Base interactions energy: -305.359 where: short stacking energy: -106.418 Base-Backbone interact. energy: -0.859 local terms energy: -109.365962 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -24.231 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: 119 Temperature: 0.950000 Total energy: -380.868164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.868164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.868164 (E_RNA) where: Base-Base interactions energy: -260.540 where: short stacking energy: -102.054 Base-Backbone interact. energy: -0.192 local terms energy: -120.136258 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -28.921 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: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -294.504656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.504656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.504656 (E_RNA) where: Base-Base interactions energy: -185.796 where: short stacking energy: -92.850 Base-Backbone interact. energy: -0.491 local terms energy: -108.218418 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -293.894503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.894503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.894503 (E_RNA) where: Base-Base interactions energy: -190.029 where: short stacking energy: -82.603 Base-Backbone interact. energy: -0.612 local terms energy: -103.253761 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -246.567772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.567772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.567772 (E_RNA) where: Base-Base interactions energy: -149.516 where: short stacking energy: -62.774 Base-Backbone interact. energy: -0.195 local terms energy: -96.857413 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -253.853712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.853712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.853712 (E_RNA) where: Base-Base interactions energy: -163.378 where: short stacking energy: -67.383 Base-Backbone interact. energy: -0.169 local terms energy: -90.668323 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -231.617824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.617824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.617824 (E_RNA) where: Base-Base interactions energy: -152.226 where: short stacking energy: -68.950 Base-Backbone interact. energy: -0.193 local terms energy: -79.198773 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -8.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -234.583429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.583429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.583429 (E_RNA) where: Base-Base interactions energy: -139.471 where: short stacking energy: -68.777 Base-Backbone interact. energy: -0.101 local terms energy: -95.025478 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -177.777130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.777130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.777130 (E_RNA) where: Base-Base interactions energy: -101.705 where: short stacking energy: -46.971 Base-Backbone interact. energy: -0.480 local terms energy: -75.620657 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -179.989453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.989453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.989453 (E_RNA) where: Base-Base interactions energy: -94.244 where: short stacking energy: -46.772 Base-Backbone interact. energy: -0.744 local terms energy: -85.000655 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -9.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -409.882052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.882052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.882052 (E_RNA) where: Base-Base interactions energy: -293.393 where: short stacking energy: -103.047 Base-Backbone interact. energy: -1.060 local terms energy: -115.428621 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -389.772131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.772131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.772131 (E_RNA) where: Base-Base interactions energy: -267.576 where: short stacking energy: -114.386 Base-Backbone interact. energy: -0.251 local terms energy: -121.945803 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -27.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -298.562187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.562187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.562187 (E_RNA) where: Base-Base interactions energy: -194.547 where: short stacking energy: -93.320 Base-Backbone interact. energy: -0.203 local terms energy: -105.137263 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -23.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -289.022622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.022622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.022622 (E_RNA) where: Base-Base interactions energy: -173.516 where: short stacking energy: -78.433 Base-Backbone interact. energy: -0.216 local terms energy: -116.637415 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -246.960975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.960975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.960975 (E_RNA) where: Base-Base interactions energy: -151.156 where: short stacking energy: -53.685 Base-Backbone interact. energy: -1.022 local terms energy: -95.524615 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -250.875076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.875076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.875076 (E_RNA) where: Base-Base interactions energy: -156.225 where: short stacking energy: -65.132 Base-Backbone interact. energy: -0.181 local terms energy: -94.469131 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -240.549006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.549006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.549006 (E_RNA) where: Base-Base interactions energy: -154.980 where: short stacking energy: -70.706 Base-Backbone interact. energy: -0.065 local terms energy: -85.504627 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -6.868 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -215.984539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.984539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.984539 (E_RNA) where: Base-Base interactions energy: -135.888 where: short stacking energy: -58.230 Base-Backbone interact. energy: 1.628 local terms energy: -81.724542 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -180.520172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.520172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.520172 (E_RNA) where: Base-Base interactions energy: -100.186 where: short stacking energy: -57.404 Base-Backbone interact. energy: 1.476 local terms energy: -81.809728 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -190.790938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.790938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.790938 (E_RNA) where: Base-Base interactions energy: -105.509 where: short stacking energy: -47.349 Base-Backbone interact. energy: -0.088 local terms energy: -85.193520 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -6.173 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: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -408.642874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.642874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.642874 (E_RNA) where: Base-Base interactions energy: -298.601 where: short stacking energy: -97.250 Base-Backbone interact. energy: -2.017 local terms energy: -108.024912 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -20.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -376.221865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.221865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.221865 (E_RNA) where: Base-Base interactions energy: -258.917 where: short stacking energy: -110.862 Base-Backbone interact. energy: -0.201 local terms energy: -117.103918 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -291.198756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.198756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.198756 (E_RNA) where: Base-Base interactions energy: -185.397 where: short stacking energy: -82.406 Base-Backbone interact. energy: -0.301 local terms energy: -108.151546 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.650 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -287.571822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.571822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.571822 (E_RNA) where: Base-Base interactions energy: -179.367 where: short stacking energy: -82.854 Base-Backbone interact. energy: -0.678 local terms energy: -107.527569 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -20.910 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: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -241.042887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.042887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.042887 (E_RNA) where: Base-Base interactions energy: -139.776 where: short stacking energy: -57.369 Base-Backbone interact. energy: -1.287 local terms energy: -99.979735 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -11.156 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: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -251.241193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.241193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.241193 (E_RNA) where: Base-Base interactions energy: -158.800 where: short stacking energy: -69.084 Base-Backbone interact. energy: -0.006 local terms energy: -92.435067 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -225.877476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.877476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.877476 (E_RNA) where: Base-Base interactions energy: -138.474 where: short stacking energy: -57.009 Base-Backbone interact. energy: -1.006 local terms energy: -86.397326 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -8.849 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: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -190.739128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.739128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.739128 (E_RNA) where: Base-Base interactions energy: -108.973 where: short stacking energy: -57.279 Base-Backbone interact. energy: -0.258 local terms energy: -81.507636 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -6.910 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: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -175.687840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.687840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.687840 (E_RNA) where: Base-Base interactions energy: -88.229 where: short stacking energy: -45.098 Base-Backbone interact. energy: -0.302 local terms energy: -87.934046 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -9.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -178.074079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.074079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.074079 (E_RNA) where: Base-Base interactions energy: -97.407 where: short stacking energy: -47.879 Base-Backbone interact. energy: 2.301 local terms energy: -82.968231 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -14.188 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: 122 Temperature: 0.900000 Total energy: -408.109689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.109689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.109689 (E_RNA) where: Base-Base interactions energy: -299.044 where: short stacking energy: -101.650 Base-Backbone interact. energy: -0.813 local terms energy: -108.252526 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -15.670 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -382.679802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.679802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.679802 (E_RNA) where: Base-Base interactions energy: -267.327 where: short stacking energy: -110.299 Base-Backbone interact. energy: -0.059 local terms energy: -115.293672 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -29.720 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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -299.907892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.907892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.907892 (E_RNA) where: Base-Base interactions energy: -191.557 where: short stacking energy: -86.081 Base-Backbone interact. energy: -1.205 local terms energy: -107.145822 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -19.025 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: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -285.536477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.536477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.536477 (E_RNA) where: Base-Base interactions energy: -186.142 where: short stacking energy: -87.027 Base-Backbone interact. energy: -0.364 local terms energy: -99.029870 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -19.480 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: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -254.841272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.841272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.841272 (E_RNA) where: Base-Base interactions energy: -153.336 where: short stacking energy: -79.853 Base-Backbone interact. energy: -1.481 local terms energy: -100.311082 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -233.155704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.155704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.155704 (E_RNA) where: Base-Base interactions energy: -140.220 where: short stacking energy: -64.361 Base-Backbone interact. energy: -0.852 local terms energy: -93.842054 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -259.933020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.933020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.933020 (E_RNA) where: Base-Base interactions energy: -163.415 where: short stacking energy: -84.259 Base-Backbone interact. energy: 0.801 local terms energy: -97.318891 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -15.577 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: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -181.648020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.648020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.648020 (E_RNA) where: Base-Base interactions energy: -97.395 where: short stacking energy: -54.267 Base-Backbone interact. energy: 0.277 local terms energy: -84.530169 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -175.573708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.573708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.573708 (E_RNA) where: Base-Base interactions energy: -106.899 where: short stacking energy: -56.534 Base-Backbone interact. energy: -0.566 local terms energy: -68.108333 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -10.316 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -6.714 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: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -161.713053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.713053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.713053 (E_RNA) where: Base-Base interactions energy: -95.143 where: short stacking energy: -41.975 Base-Backbone interact. energy: -0.686 local terms energy: -65.883798 where: bonds (distance) C4'-P energy: -10.130 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -2.042 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: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -404.160505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.160505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.160505 (E_RNA) where: Base-Base interactions energy: -283.687 where: short stacking energy: -86.438 Base-Backbone interact. energy: -0.955 local terms energy: -119.518585 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -18.526 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: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -395.340276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.340276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.340276 (E_RNA) where: Base-Base interactions energy: -278.582 where: short stacking energy: -105.761 Base-Backbone interact. energy: -0.084 local terms energy: -116.911039 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -302.966314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.966314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.966314 (E_RNA) where: Base-Base interactions energy: -200.708 where: short stacking energy: -83.056 Base-Backbone interact. energy: 0.397 local terms energy: -102.654904 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -333.892582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.892582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.892582 (E_RNA) where: Base-Base interactions energy: -231.272 where: short stacking energy: -106.357 Base-Backbone interact. energy: -0.670 local terms energy: -101.951131 where: bonds (distance) C4'-P energy: -8.423 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -248.704533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.704533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.704533 (E_RNA) where: Base-Base interactions energy: -160.451 where: short stacking energy: -71.743 Base-Backbone interact. energy: -1.354 local terms energy: -87.304486 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -245.295095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.295095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.295095 (E_RNA) where: Base-Base interactions energy: -144.759 where: short stacking energy: -63.189 Base-Backbone interact. energy: -2.170 local terms energy: -98.366324 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -226.722403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.722403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.722403 (E_RNA) where: Base-Base interactions energy: -136.890 where: short stacking energy: -64.502 Base-Backbone interact. energy: -0.354 local terms energy: -89.478548 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -9.029 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: 123 Temperature: 1.250000 Total energy: -200.232326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.232326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.232326 (E_RNA) where: Base-Base interactions energy: -121.131 where: short stacking energy: -48.020 Base-Backbone interact. energy: 1.180 local terms energy: -82.578002 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -169.757900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.757900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.757900 (E_RNA) where: Base-Base interactions energy: -103.020 where: short stacking energy: -51.655 Base-Backbone interact. energy: -0.274 local terms energy: -66.463653 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -3.042 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: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -190.684761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.684761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.684761 (E_RNA) where: Base-Base interactions energy: -113.545 where: short stacking energy: -58.147 Base-Backbone interact. energy: -0.478 local terms energy: -76.661565 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -405.691024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.691024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.691024 (E_RNA) where: Base-Base interactions energy: -286.644 where: short stacking energy: -98.938 Base-Backbone interact. energy: -1.198 local terms energy: -117.848539 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -393.869711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.869711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.869711 (E_RNA) where: Base-Base interactions energy: -280.154 where: short stacking energy: -109.057 Base-Backbone interact. energy: -0.447 local terms energy: -113.268485 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -24.108 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: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -339.079011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.079011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.079011 (E_RNA) where: Base-Base interactions energy: -234.163 where: short stacking energy: -103.502 Base-Backbone interact. energy: -0.480 local terms energy: -104.503597 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -18.808 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: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -289.345121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.345121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.345121 (E_RNA) where: Base-Base interactions energy: -189.349 where: short stacking energy: -75.265 Base-Backbone interact. energy: -0.294 local terms energy: -99.702192 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -244.436286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.436286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.436286 (E_RNA) where: Base-Base interactions energy: -149.060 where: short stacking energy: -67.778 Base-Backbone interact. energy: 0.950 local terms energy: -96.325874 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -246.518858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.518858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.518858 (E_RNA) where: Base-Base interactions energy: -160.522 where: short stacking energy: -67.855 Base-Backbone interact. energy: -0.394 local terms energy: -85.602817 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -12.390 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: 124 Temperature: 1.200000 Total energy: -232.371155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.371155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.371155 (E_RNA) where: Base-Base interactions energy: -143.933 where: short stacking energy: -69.857 Base-Backbone interact. energy: -1.656 local terms energy: -86.782144 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -215.169101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.169101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.169101 (E_RNA) where: Base-Base interactions energy: -130.204 where: short stacking energy: -57.304 Base-Backbone interact. energy: -0.789 local terms energy: -84.176761 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -11.799 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: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -173.721828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.721828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.721828 (E_RNA) where: Base-Base interactions energy: -101.395 where: short stacking energy: -58.715 Base-Backbone interact. energy: 2.508 local terms energy: -76.520968 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -4.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -130.580731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.580731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.580731 (E_RNA) where: Base-Base interactions energy: -52.841 where: short stacking energy: -39.456 Base-Backbone interact. energy: -0.142 local terms energy: -77.597722 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -404.166414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.166414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.166414 (E_RNA) where: Base-Base interactions energy: -297.594 where: short stacking energy: -96.037 Base-Backbone interact. energy: -0.735 local terms energy: -107.010438 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -11.770 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: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -394.474300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.474300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.474300 (E_RNA) where: Base-Base interactions energy: -274.876 where: short stacking energy: -105.932 Base-Backbone interact. energy: -1.022 local terms energy: -118.576019 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -25.083 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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -338.661380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.661380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.661380 (E_RNA) where: Base-Base interactions energy: -224.453 where: short stacking energy: -91.840 Base-Backbone interact. energy: -0.132 local terms energy: -114.076654 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -28.503 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: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -260.987991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.987991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.987991 (E_RNA) where: Base-Base interactions energy: -159.618 where: short stacking energy: -83.304 Base-Backbone interact. energy: -0.802 local terms energy: -100.568079 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -277.653052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.653052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.653052 (E_RNA) where: Base-Base interactions energy: -188.887 where: short stacking energy: -84.083 Base-Backbone interact. energy: 1.384 local terms energy: -90.150012 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -6.228 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: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -229.871273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.871273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.871273 (E_RNA) where: Base-Base interactions energy: -139.560 where: short stacking energy: -63.361 Base-Backbone interact. energy: 0.946 local terms energy: -91.256556 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -11.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -253.821793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.821793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.821793 (E_RNA) where: Base-Base interactions energy: -157.599 where: short stacking energy: -68.466 Base-Backbone interact. energy: -0.599 local terms energy: -95.623346 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -209.570903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.570903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.570903 (E_RNA) where: Base-Base interactions energy: -129.825 where: short stacking energy: -59.962 Base-Backbone interact. energy: -1.008 local terms energy: -79.522467 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -209.197369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.197369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.197369 (E_RNA) where: Base-Base interactions energy: -128.800 where: short stacking energy: -58.343 Base-Backbone interact. energy: 0.066 local terms energy: -81.441232 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -9.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -118.030656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.030656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.030656 (E_RNA) where: Base-Base interactions energy: -44.341 where: short stacking energy: -44.341 Base-Backbone interact. energy: 1.763 local terms energy: -75.452265 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -5.512 tors. eta vs tors. theta energy: -4.840 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: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -401.434556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.434556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.434556 (E_RNA) where: Base-Base interactions energy: -295.579 where: short stacking energy: -101.272 Base-Backbone interact. energy: -0.626 local terms energy: -106.024263 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -395.800399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.800399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.800399 (E_RNA) where: Base-Base interactions energy: -275.968 where: short stacking energy: -101.640 Base-Backbone interact. energy: -0.614 local terms energy: -119.218181 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -23.327 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: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -332.873366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.873366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.873366 (E_RNA) where: Base-Base interactions energy: -218.595 where: short stacking energy: -94.345 Base-Backbone interact. energy: -1.301 local terms energy: -114.464359 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -270.687214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.687214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.687214 (E_RNA) where: Base-Base interactions energy: -168.811 where: short stacking energy: -82.958 Base-Backbone interact. energy: -0.503 local terms energy: -101.372971 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -275.981365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.981365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.981365 (E_RNA) where: Base-Base interactions energy: -189.970 where: short stacking energy: -76.391 Base-Backbone interact. energy: -0.260 local terms energy: -85.751171 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -233.660165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.660165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.660165 (E_RNA) where: Base-Base interactions energy: -135.906 where: short stacking energy: -65.918 Base-Backbone interact. energy: 1.389 local terms energy: -99.142910 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -238.241463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.241463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.241463 (E_RNA) where: Base-Base interactions energy: -139.741 where: short stacking energy: -66.431 Base-Backbone interact. energy: -0.471 local terms energy: -98.030206 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -16.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -174.970747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.970747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.970747 (E_RNA) where: Base-Base interactions energy: -90.127 where: short stacking energy: -49.346 Base-Backbone interact. energy: -0.188 local terms energy: -84.656127 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -3.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -195.320360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.320360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.320360 (E_RNA) where: Base-Base interactions energy: -112.708 where: short stacking energy: -52.323 Base-Backbone interact. energy: -0.470 local terms energy: -82.142011 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -9.208 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: 126 Temperature: 1.350000 Total energy: -126.047633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.047633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.047633 (E_RNA) where: Base-Base interactions energy: -58.002 where: short stacking energy: -36.647 Base-Backbone interact. energy: 1.319 local terms energy: -72.160079 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.795 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -410.231996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.231996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.231996 (E_RNA) where: Base-Base interactions energy: -287.890 where: short stacking energy: -98.776 Base-Backbone interact. energy: -1.711 local terms energy: -122.997951 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -378.948522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.948522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.948522 (E_RNA) where: Base-Base interactions energy: -252.545 where: short stacking energy: -107.061 Base-Backbone interact. energy: -0.996 local terms energy: -125.407240 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -29.416 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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -343.132262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.132262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.132262 (E_RNA) where: Base-Base interactions energy: -242.220 where: short stacking energy: -108.941 Base-Backbone interact. energy: 0.766 local terms energy: -103.931060 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -14.443 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: 2.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -263.789018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.789018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.789018 (E_RNA) where: Base-Base interactions energy: -179.861 where: short stacking energy: -80.703 Base-Backbone interact. energy: -0.120 local terms energy: -83.808518 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -249.858431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.858431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.858431 (E_RNA) where: Base-Base interactions energy: -152.034 where: short stacking energy: -64.678 Base-Backbone interact. energy: 0.535 local terms energy: -98.359287 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -17.510 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: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -250.082700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.082700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.082700 (E_RNA) where: Base-Base interactions energy: -153.933 where: short stacking energy: -77.009 Base-Backbone interact. energy: -0.144 local terms energy: -96.006290 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -19.331 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: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -218.407439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.407439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.407439 (E_RNA) where: Base-Base interactions energy: -130.833 where: short stacking energy: -60.478 Base-Backbone interact. energy: -0.138 local terms energy: -87.436414 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -7.988 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: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -192.245069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.245069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.245069 (E_RNA) where: Base-Base interactions energy: -97.824 where: short stacking energy: -55.073 Base-Backbone interact. energy: -0.070 local terms energy: -95.084053 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -178.536678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.536678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.536678 (E_RNA) where: Base-Base interactions energy: -106.899 where: short stacking energy: -51.779 Base-Backbone interact. energy: -0.908 local terms energy: -70.729766 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -2.353 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: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -106.801395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.801395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.801395 (E_RNA) where: Base-Base interactions energy: -28.973 where: short stacking energy: -23.475 Base-Backbone interact. energy: 0.058 local terms energy: -78.431163 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: 2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -412.828317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.828317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.828317 (E_RNA) where: Base-Base interactions energy: -301.520 where: short stacking energy: -99.209 Base-Backbone interact. energy: 0.890 local terms energy: -112.421071 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -394.701545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.701545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.701545 (E_RNA) where: Base-Base interactions energy: -276.782 where: short stacking energy: -110.371 Base-Backbone interact. energy: -0.477 local terms energy: -117.442011 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -343.233534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.233534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.233534 (E_RNA) where: Base-Base interactions energy: -229.525 where: short stacking energy: -97.134 Base-Backbone interact. energy: 1.170 local terms energy: -114.878867 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -23.325 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: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -249.423240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.423240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.423240 (E_RNA) where: Base-Base interactions energy: -156.972 where: short stacking energy: -81.143 Base-Backbone interact. energy: -0.254 local terms energy: -92.197256 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -9.839 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: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -263.968946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.968946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.968946 (E_RNA) where: Base-Base interactions energy: -170.330 where: short stacking energy: -83.614 Base-Backbone interact. energy: -0.268 local terms energy: -93.370195 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -14.307 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: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -250.755207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.755207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.755207 (E_RNA) where: Base-Base interactions energy: -152.241 where: short stacking energy: -73.607 Base-Backbone interact. energy: -0.302 local terms energy: -98.212647 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -9.432 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: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -230.817651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.817651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.817651 (E_RNA) where: Base-Base interactions energy: -131.506 where: short stacking energy: -70.869 Base-Backbone interact. energy: -0.201 local terms energy: -99.111234 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -20.175 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: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -213.271299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.271299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.271299 (E_RNA) where: Base-Base interactions energy: -133.690 where: short stacking energy: -62.699 Base-Backbone interact. energy: -0.020 local terms energy: -79.838107 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -12.950 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: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -183.949960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.949960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.949960 (E_RNA) where: Base-Base interactions energy: -101.318 where: short stacking energy: -48.867 Base-Backbone interact. energy: -0.367 local terms energy: -82.265067 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -115.363181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.363181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.363181 (E_RNA) where: Base-Base interactions energy: -38.469 where: short stacking energy: -38.155 Base-Backbone interact. energy: 0.716 local terms energy: -77.609773 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: 2.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -423.219491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.219491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.219491 (E_RNA) where: Base-Base interactions energy: -306.449 where: short stacking energy: -103.110 Base-Backbone interact. energy: 2.729 local terms energy: -119.499127 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -399.665715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.665715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.665715 (E_RNA) where: Base-Base interactions energy: -276.948 where: short stacking energy: -124.734 Base-Backbone interact. energy: -0.487 local terms energy: -122.230404 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -346.622017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.622017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.622017 (E_RNA) where: Base-Base interactions energy: -233.864 where: short stacking energy: -107.493 Base-Backbone interact. energy: 0.149 local terms energy: -114.151038 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -258.914525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.914525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.914525 (E_RNA) where: Base-Base interactions energy: -146.570 where: short stacking energy: -81.834 Base-Backbone interact. energy: -0.110 local terms energy: -112.233827 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -264.649744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.649744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.649744 (E_RNA) where: Base-Base interactions energy: -172.030 where: short stacking energy: -76.635 Base-Backbone interact. energy: 0.227 local terms energy: -93.431725 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -247.810624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.810624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.810624 (E_RNA) where: Base-Base interactions energy: -159.584 where: short stacking energy: -81.021 Base-Backbone interact. energy: 0.489 local terms energy: -88.728660 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -223.797484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.797484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.797484 (E_RNA) where: Base-Base interactions energy: -149.594 where: short stacking energy: -58.265 Base-Backbone interact. energy: -0.550 local terms energy: -73.653472 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -198.224925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.224925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.224925 (E_RNA) where: Base-Base interactions energy: -106.972 where: short stacking energy: -63.567 Base-Backbone interact. energy: -0.474 local terms energy: -90.778326 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -20.460 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: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -177.310343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.310343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.310343 (E_RNA) where: Base-Base interactions energy: -91.728 where: short stacking energy: -47.008 Base-Backbone interact. energy: -0.316 local terms energy: -85.266081 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -2.288 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: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -108.301049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.301049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.301049 (E_RNA) where: Base-Base interactions energy: -51.797 where: short stacking energy: -33.774 Base-Backbone interact. energy: -0.381 local terms energy: -56.122724 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: 0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -404.414017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.414017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.414017 (E_RNA) where: Base-Base interactions energy: -285.510 where: short stacking energy: -120.210 Base-Backbone interact. energy: -0.964 local terms energy: -117.939438 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -390.774524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.774524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.774524 (E_RNA) where: Base-Base interactions energy: -284.329 where: short stacking energy: -110.940 Base-Backbone interact. energy: -1.139 local terms energy: -105.306393 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -349.162897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.162897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.162897 (E_RNA) where: Base-Base interactions energy: -243.929 where: short stacking energy: -98.202 Base-Backbone interact. energy: -0.972 local terms energy: -104.261532 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -251.045609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.045609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.045609 (E_RNA) where: Base-Base interactions energy: -149.505 where: short stacking energy: -71.015 Base-Backbone interact. energy: -0.351 local terms energy: -101.190203 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -257.277432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.277432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.277432 (E_RNA) where: Base-Base interactions energy: -148.364 where: short stacking energy: -68.558 Base-Backbone interact. energy: 0.315 local terms energy: -110.308612 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -13.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -254.640932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.640932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.640932 (E_RNA) where: Base-Base interactions energy: -172.126 where: short stacking energy: -81.937 Base-Backbone interact. energy: -1.311 local terms energy: -81.393206 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -240.587851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.587851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.587851 (E_RNA) where: Base-Base interactions energy: -139.473 where: short stacking energy: -72.825 Base-Backbone interact. energy: -0.051 local terms energy: -101.063063 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -15.141 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: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -198.479032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.479032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.479032 (E_RNA) where: Base-Base interactions energy: -123.146 where: short stacking energy: -70.169 Base-Backbone interact. energy: -0.305 local terms energy: -75.028063 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -11.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -187.931140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.931140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.931140 (E_RNA) where: Base-Base interactions energy: -113.323 where: short stacking energy: -42.879 Base-Backbone interact. energy: -1.148 local terms energy: -73.460806 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -18.534 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: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -108.527373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.527373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.527373 (E_RNA) where: Base-Base interactions energy: -39.586 where: short stacking energy: -35.252 Base-Backbone interact. energy: -0.042 local terms energy: -68.899863 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: 8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -389.924593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.924593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.924593 (E_RNA) where: Base-Base interactions energy: -275.676 where: short stacking energy: -112.730 Base-Backbone interact. energy: -1.253 local terms energy: -112.995139 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -25.069 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: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -379.076078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.076078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.076078 (E_RNA) where: Base-Base interactions energy: -273.620 where: short stacking energy: -90.810 Base-Backbone interact. energy: -0.858 local terms energy: -104.854891 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -336.127068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.127068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.127068 (E_RNA) where: Base-Base interactions energy: -226.131 where: short stacking energy: -90.809 Base-Backbone interact. energy: -2.101 local terms energy: -107.894799 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -294.276865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.276865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.276865 (E_RNA) where: Base-Base interactions energy: -179.938 where: short stacking energy: -87.867 Base-Backbone interact. energy: -0.925 local terms energy: -114.222667 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -256.152220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.152220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.152220 (E_RNA) where: Base-Base interactions energy: -176.928 where: short stacking energy: -72.952 Base-Backbone interact. energy: -0.345 local terms energy: -78.879771 where: bonds (distance) C4'-P energy: -9.987 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -9.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -234.180681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.180681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.180681 (E_RNA) where: Base-Base interactions energy: -137.370 where: short stacking energy: -62.096 Base-Backbone interact. energy: -0.375 local terms energy: -96.435641 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -194.689751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.689751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.689751 (E_RNA) where: Base-Base interactions energy: -112.765 where: short stacking energy: -59.352 Base-Backbone interact. energy: -1.095 local terms energy: -82.279096 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -5.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -181.158993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.158993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.158993 (E_RNA) where: Base-Base interactions energy: -99.709 where: short stacking energy: -59.886 Base-Backbone interact. energy: 0.688 local terms energy: -82.654445 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -179.978575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.978575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.978575 (E_RNA) where: Base-Base interactions energy: -104.938 where: short stacking energy: -40.928 Base-Backbone interact. energy: 0.790 local terms energy: -76.022541 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -111.242303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.242303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.242303 (E_RNA) where: Base-Base interactions energy: -45.649 where: short stacking energy: -19.707 Base-Backbone interact. energy: -0.575 local terms energy: -65.073379 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: 7.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -391.942407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.942407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.942407 (E_RNA) where: Base-Base interactions energy: -277.815 where: short stacking energy: -105.859 Base-Backbone interact. energy: -0.457 local terms energy: -113.670872 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -403.078415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.078415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.078415 (E_RNA) where: Base-Base interactions energy: -284.464 where: short stacking energy: -108.162 Base-Backbone interact. energy: -1.205 local terms energy: -117.409284 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -12.193 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: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -355.650757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.650757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.650757 (E_RNA) where: Base-Base interactions energy: -243.119 where: short stacking energy: -89.519 Base-Backbone interact. energy: -0.129 local terms energy: -112.402441 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -294.794247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.794247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.794247 (E_RNA) where: Base-Base interactions energy: -188.387 where: short stacking energy: -84.355 Base-Backbone interact. energy: -1.245 local terms energy: -105.162565 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -18.450 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: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -240.716250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.716250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.716250 (E_RNA) where: Base-Base interactions energy: -152.684 where: short stacking energy: -69.360 Base-Backbone interact. energy: 2.441 local terms energy: -90.472875 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -13.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -232.336215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.336215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.336215 (E_RNA) where: Base-Base interactions energy: -149.633 where: short stacking energy: -65.605 Base-Backbone interact. energy: -0.212 local terms energy: -82.881616 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -8.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -212.376874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.376874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.376874 (E_RNA) where: Base-Base interactions energy: -129.150 where: short stacking energy: -66.333 Base-Backbone interact. energy: 0.280 local terms energy: -83.714543 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -197.856792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.856792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.856792 (E_RNA) where: Base-Base interactions energy: -109.122 where: short stacking energy: -60.189 Base-Backbone interact. energy: -0.107 local terms energy: -91.247020 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.620 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -127.410439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.410439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.410439 (E_RNA) where: Base-Base interactions energy: -71.724 where: short stacking energy: -31.972 Base-Backbone interact. energy: -0.402 local terms energy: -55.284946 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -7.870 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: 3.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -177.589224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.589224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.589224 (E_RNA) where: Base-Base interactions energy: -98.635 where: short stacking energy: -39.226 Base-Backbone interact. energy: -1.105 local terms energy: -77.849217 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -3.504 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: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -394.555535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.555535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.555535 (E_RNA) where: Base-Base interactions energy: -272.737 where: short stacking energy: -96.780 Base-Backbone interact. energy: -0.857 local terms energy: -120.961430 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -411.485431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.485431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.485431 (E_RNA) where: Base-Base interactions energy: -289.098 where: short stacking energy: -108.076 Base-Backbone interact. energy: -0.574 local terms energy: -121.812737 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -25.317 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: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -380.623707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.623707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623707 (E_RNA) where: Base-Base interactions energy: -259.426 where: short stacking energy: -98.138 Base-Backbone interact. energy: -1.325 local terms energy: -119.872579 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -17.879 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: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -272.874031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.874031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.874031 (E_RNA) where: Base-Base interactions energy: -182.241 where: short stacking energy: -87.264 Base-Backbone interact. energy: -0.570 local terms energy: -90.351896 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -12.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -277.605059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.605059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.605059 (E_RNA) where: Base-Base interactions energy: -161.291 where: short stacking energy: -80.886 Base-Backbone interact. energy: -0.620 local terms energy: -115.693947 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -212.879310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.879310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.879310 (E_RNA) where: Base-Base interactions energy: -125.305 where: short stacking energy: -63.850 Base-Backbone interact. energy: -1.058 local terms energy: -86.515527 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -7.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -235.888713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.888713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.888713 (E_RNA) where: Base-Base interactions energy: -149.940 where: short stacking energy: -71.780 Base-Backbone interact. energy: -0.068 local terms energy: -85.880885 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -17.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -190.708901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.708901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.708901 (E_RNA) where: Base-Base interactions energy: -87.154 where: short stacking energy: -51.795 Base-Backbone interact. energy: -0.175 local terms energy: -103.379920 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -12.137 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: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -151.274910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.274910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.274910 (E_RNA) where: Base-Base interactions energy: -82.701 where: short stacking energy: -37.269 Base-Backbone interact. energy: -0.254 local terms energy: -68.320623 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: 1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -164.695484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.695484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.695484 (E_RNA) where: Base-Base interactions energy: -89.776 where: short stacking energy: -45.444 Base-Backbone interact. energy: -0.286 local terms energy: -74.633441 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -3.746 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: 134 Temperature: 0.900000 Total energy: -404.029457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.029457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.029457 (E_RNA) where: Base-Base interactions energy: -280.390 where: short stacking energy: -103.769 Base-Backbone interact. energy: -1.193 local terms energy: -122.446976 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -25.504 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: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -387.028001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.028001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.028001 (E_RNA) where: Base-Base interactions energy: -274.938 where: short stacking energy: -105.876 Base-Backbone interact. energy: -2.018 local terms energy: -110.299048 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -385.135652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.135652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.135652 (E_RNA) where: Base-Base interactions energy: -268.731 where: short stacking energy: -105.409 Base-Backbone interact. energy: -0.415 local terms energy: -115.989208 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -28.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -294.769572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.769572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.769572 (E_RNA) where: Base-Base interactions energy: -191.941 where: short stacking energy: -75.879 Base-Backbone interact. energy: -0.604 local terms energy: -102.224817 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -19.786 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: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -277.120252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.120252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.120252 (E_RNA) where: Base-Base interactions energy: -186.515 where: short stacking energy: -73.281 Base-Backbone interact. energy: 0.175 local terms energy: -90.780760 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -12.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -201.504722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.504722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.504722 (E_RNA) where: Base-Base interactions energy: -112.793 where: short stacking energy: -66.309 Base-Backbone interact. energy: -0.928 local terms energy: -87.783503 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -7.689 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -226.199952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.199952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.199952 (E_RNA) where: Base-Base interactions energy: -133.315 where: short stacking energy: -64.897 Base-Backbone interact. energy: -0.058 local terms energy: -97.258004 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -195.965217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.965217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.965217 (E_RNA) where: Base-Base interactions energy: -113.539 where: short stacking energy: -70.412 Base-Backbone interact. energy: 4.908 local terms energy: -88.569751 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -168.196886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.196886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.196886 (E_RNA) where: Base-Base interactions energy: -92.456 where: short stacking energy: -46.429 Base-Backbone interact. energy: -0.869 local terms energy: -74.872036 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -164.290380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.290380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.290380 (E_RNA) where: Base-Base interactions energy: -89.333 where: short stacking energy: -46.010 Base-Backbone interact. energy: -0.170 local terms energy: -75.163059 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -408.348278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.348278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.348278 (E_RNA) where: Base-Base interactions energy: -286.020 where: short stacking energy: -115.332 Base-Backbone interact. energy: -0.126 local terms energy: -122.202559 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -369.930572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.930572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.930572 (E_RNA) where: Base-Base interactions energy: -251.851 where: short stacking energy: -82.786 Base-Backbone interact. energy: -0.861 local terms energy: -117.217866 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -25.227 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: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -382.885744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.885744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.885744 (E_RNA) where: Base-Base interactions energy: -273.798 where: short stacking energy: -98.429 Base-Backbone interact. energy: -2.516 local terms energy: -106.571831 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -284.664340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.664340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.664340 (E_RNA) where: Base-Base interactions energy: -186.161 where: short stacking energy: -76.766 Base-Backbone interact. energy: -0.611 local terms energy: -98.301061 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -277.857918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.857918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.857918 (E_RNA) where: Base-Base interactions energy: -173.917 where: short stacking energy: -78.617 Base-Backbone interact. energy: -2.207 local terms energy: -101.733690 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -21.103 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: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -196.470255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.470255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.470255 (E_RNA) where: Base-Base interactions energy: -109.878 where: short stacking energy: -70.743 Base-Backbone interact. energy: -0.331 local terms energy: -86.261394 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -13.836 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: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -197.594162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.594162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.594162 (E_RNA) where: Base-Base interactions energy: -106.380 where: short stacking energy: -54.438 Base-Backbone interact. energy: -0.516 local terms energy: -90.698551 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -5.359 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: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -184.836754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.836754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.836754 (E_RNA) where: Base-Base interactions energy: -105.416 where: short stacking energy: -57.636 Base-Backbone interact. energy: -0.466 local terms energy: -78.954421 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -6.825 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: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -181.091867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.091867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.091867 (E_RNA) where: Base-Base interactions energy: -104.945 where: short stacking energy: -61.373 Base-Backbone interact. energy: -0.687 local terms energy: -76.474032 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -174.325234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.325234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.325234 (E_RNA) where: Base-Base interactions energy: -98.886 where: short stacking energy: -52.523 Base-Backbone interact. energy: -0.252 local terms energy: -75.864110 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -398.461142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.461142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.461142 (E_RNA) where: Base-Base interactions energy: -284.185 where: short stacking energy: -115.306 Base-Backbone interact. energy: -0.211 local terms energy: -114.064662 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -24.661 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: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -372.636132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.636132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.636132 (E_RNA) where: Base-Base interactions energy: -251.815 where: short stacking energy: -111.600 Base-Backbone interact. energy: -1.735 local terms energy: -119.086117 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -370.508326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.508326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.508326 (E_RNA) where: Base-Base interactions energy: -259.614 where: short stacking energy: -100.130 Base-Backbone interact. energy: -0.838 local terms energy: -110.055836 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -318.812598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.812598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.812598 (E_RNA) where: Base-Base interactions energy: -206.597 where: short stacking energy: -99.541 Base-Backbone interact. energy: -0.462 local terms energy: -111.753540 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -319.071669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.071669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.071669 (E_RNA) where: Base-Base interactions energy: -213.061 where: short stacking energy: -87.281 Base-Backbone interact. energy: 0.375 local terms energy: -106.385375 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -192.177274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.177274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.177274 (E_RNA) where: Base-Base interactions energy: -104.877 where: short stacking energy: -57.503 Base-Backbone interact. energy: -0.192 local terms energy: -87.107438 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -211.130860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.130860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.130860 (E_RNA) where: Base-Base interactions energy: -119.184 where: short stacking energy: -60.216 Base-Backbone interact. energy: -0.612 local terms energy: -91.650763 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -11.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -182.253356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.253356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.253356 (E_RNA) where: Base-Base interactions energy: -103.784 where: short stacking energy: -54.693 Base-Backbone interact. energy: -0.498 local terms energy: -78.306720 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -3.828 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: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -170.482657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.482657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.482657 (E_RNA) where: Base-Base interactions energy: -101.181 where: short stacking energy: -49.681 Base-Backbone interact. energy: -0.265 local terms energy: -69.036684 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -9.525 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -168.916495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.916495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.916495 (E_RNA) where: Base-Base interactions energy: -103.458 where: short stacking energy: -51.826 Base-Backbone interact. energy: 4.329 local terms energy: -69.787481 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -0.747 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: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -401.786047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.786047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.786047 (E_RNA) where: Base-Base interactions energy: -276.671 where: short stacking energy: -101.165 Base-Backbone interact. energy: -0.275 local terms energy: -124.840033 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -387.975591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.975591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.975591 (E_RNA) where: Base-Base interactions energy: -267.850 where: short stacking energy: -100.481 Base-Backbone interact. energy: -0.413 local terms energy: -119.712042 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -372.152478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.152478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.152478 (E_RNA) where: Base-Base interactions energy: -249.530 where: short stacking energy: -106.745 Base-Backbone interact. energy: -0.291 local terms energy: -122.331572 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -311.415116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.415116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.415116 (E_RNA) where: Base-Base interactions energy: -211.389 where: short stacking energy: -102.997 Base-Backbone interact. energy: -0.009 local terms energy: -100.016987 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -25.490 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: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -257.939029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.939029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.939029 (E_RNA) where: Base-Base interactions energy: -164.565 where: short stacking energy: -73.332 Base-Backbone interact. energy: -0.333 local terms energy: -93.041305 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -9.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -214.694802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.694802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.694802 (E_RNA) where: Base-Base interactions energy: -115.323 where: short stacking energy: -65.446 Base-Backbone interact. energy: -0.028 local terms energy: -99.344514 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -11.270 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: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -185.471685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.471685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.471685 (E_RNA) where: Base-Base interactions energy: -96.134 where: short stacking energy: -54.449 Base-Backbone interact. energy: 1.632 local terms energy: -90.969838 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -189.234186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.234186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.234186 (E_RNA) where: Base-Base interactions energy: -105.330 where: short stacking energy: -62.699 Base-Backbone interact. energy: -0.290 local terms energy: -83.613399 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -12.757 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: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -178.354638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.354638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.354638 (E_RNA) where: Base-Base interactions energy: -94.600 where: short stacking energy: -54.504 Base-Backbone interact. energy: -0.231 local terms energy: -84.929728 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -6.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -175.853957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.853957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.853957 (E_RNA) where: Base-Base interactions energy: -100.515 where: short stacking energy: -48.517 Base-Backbone interact. energy: -0.116 local terms energy: -75.222283 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -400.303408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.303408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.303408 (E_RNA) where: Base-Base interactions energy: -285.943 where: short stacking energy: -106.929 Base-Backbone interact. energy: 0.301 local terms energy: -114.660678 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -395.280207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.280207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.280207 (E_RNA) where: Base-Base interactions energy: -278.930 where: short stacking energy: -104.422 Base-Backbone interact. energy: -0.860 local terms energy: -115.491005 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -22.578 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: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -331.256382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.256382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.256382 (E_RNA) where: Base-Base interactions energy: -206.007 where: short stacking energy: -104.517 Base-Backbone interact. energy: -0.064 local terms energy: -125.585077 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -360.267990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.267990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.267990 (E_RNA) where: Base-Base interactions energy: -244.548 where: short stacking energy: -100.663 Base-Backbone interact. energy: 2.152 local terms energy: -117.871812 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -17.739 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: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -274.199001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.199001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.199001 (E_RNA) where: Base-Base interactions energy: -175.841 where: short stacking energy: -74.591 Base-Backbone interact. energy: -1.534 local terms energy: -97.859439 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -16.928 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: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -222.516841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.516841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.516841 (E_RNA) where: Base-Base interactions energy: -136.010 where: short stacking energy: -71.994 Base-Backbone interact. energy: -0.868 local terms energy: -85.638429 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -232.922555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.922555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.922555 (E_RNA) where: Base-Base interactions energy: -142.054 where: short stacking energy: -67.708 Base-Backbone interact. energy: 0.175 local terms energy: -91.043439 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -203.637384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.637384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.637384 (E_RNA) where: Base-Base interactions energy: -121.259 where: short stacking energy: -71.196 Base-Backbone interact. energy: -0.743 local terms energy: -81.635262 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -164.018900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.018900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.018900 (E_RNA) where: Base-Base interactions energy: -90.181 where: short stacking energy: -40.257 Base-Backbone interact. energy: -0.301 local terms energy: -73.537679 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: 2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -169.921795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.921795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.921795 (E_RNA) where: Base-Base interactions energy: -85.440 where: short stacking energy: -43.289 Base-Backbone interact. energy: 1.843 local terms energy: -86.324532 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -1.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -378.901325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.901325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.901325 (E_RNA) where: Base-Base interactions energy: -268.046 where: short stacking energy: -107.342 Base-Backbone interact. energy: -0.305 local terms energy: -110.551187 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -391.758366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.758366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.758366 (E_RNA) where: Base-Base interactions energy: -280.013 where: short stacking energy: -104.742 Base-Backbone interact. energy: 1.221 local terms energy: -112.966502 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -332.485617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.485617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.485617 (E_RNA) where: Base-Base interactions energy: -213.394 where: short stacking energy: -89.456 Base-Backbone interact. energy: -0.061 local terms energy: -119.031500 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -346.205390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.205390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.205390 (E_RNA) where: Base-Base interactions energy: -238.669 where: short stacking energy: -96.498 Base-Backbone interact. energy: 5.117 local terms energy: -113.038912 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -252.953052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.953052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.953052 (E_RNA) where: Base-Base interactions energy: -163.146 where: short stacking energy: -73.390 Base-Backbone interact. energy: -0.213 local terms energy: -90.543025 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -238.660570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.660570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.660570 (E_RNA) where: Base-Base interactions energy: -152.848 where: short stacking energy: -62.816 Base-Backbone interact. energy: -0.492 local terms energy: -85.320960 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -200.575001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.575001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.575001 (E_RNA) where: Base-Base interactions energy: -106.786 where: short stacking energy: -62.183 Base-Backbone interact. energy: -0.306 local terms energy: -93.482640 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -14.685 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: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -204.504649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.504649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.504649 (E_RNA) where: Base-Base interactions energy: -116.660 where: short stacking energy: -49.971 Base-Backbone interact. energy: -0.610 local terms energy: -87.234185 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -5.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -115.677852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.677852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.677852 (E_RNA) where: Base-Base interactions energy: -34.091 where: short stacking energy: -30.059 Base-Backbone interact. energy: -0.185 local terms energy: -81.776296 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -189.125123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.125123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.125123 (E_RNA) where: Base-Base interactions energy: -106.153 where: short stacking energy: -59.975 Base-Backbone interact. energy: -0.219 local terms energy: -85.095937 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -15.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -402.739254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.739254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.739254 (E_RNA) where: Base-Base interactions energy: -293.742 where: short stacking energy: -113.720 Base-Backbone interact. energy: -1.360 local terms energy: -109.011776 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -19.666 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: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -380.299987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.299987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.299987 (E_RNA) where: Base-Base interactions energy: -263.593 where: short stacking energy: -102.031 Base-Backbone interact. energy: -0.448 local terms energy: -116.259386 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -362.283172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.283172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.283172 (E_RNA) where: Base-Base interactions energy: -238.106 where: short stacking energy: -104.317 Base-Backbone interact. energy: -1.241 local terms energy: -122.936814 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -301.744139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.744139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.744139 (E_RNA) where: Base-Base interactions energy: -193.602 where: short stacking energy: -86.222 Base-Backbone interact. energy: 0.059 local terms energy: -109.234144 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -231.420633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.420633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.420633 (E_RNA) where: Base-Base interactions energy: -128.225 where: short stacking energy: -64.584 Base-Backbone interact. energy: -0.518 local terms energy: -102.678256 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -10.024 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: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -244.821274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.821274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.821274 (E_RNA) where: Base-Base interactions energy: -144.137 where: short stacking energy: -72.060 Base-Backbone interact. energy: -0.296 local terms energy: -100.389119 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -15.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -226.597952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.597952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.597952 (E_RNA) where: Base-Base interactions energy: -143.524 where: short stacking energy: -62.318 Base-Backbone interact. energy: -0.127 local terms energy: -84.001444 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -3.755 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -184.051844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.051844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.051844 (E_RNA) where: Base-Base interactions energy: -105.983 where: short stacking energy: -56.004 Base-Backbone interact. energy: -2.740 local terms energy: -75.329021 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -12.942 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -10.023 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: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -185.537791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.537791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.537791 (E_RNA) where: Base-Base interactions energy: -99.384 where: short stacking energy: -45.144 Base-Backbone interact. energy: -0.133 local terms energy: -86.244776 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -4.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -113.063448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.063448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.063448 (E_RNA) where: Base-Base interactions energy: -39.397 where: short stacking energy: -30.863 Base-Backbone interact. energy: 2.648 local terms energy: -76.340268 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -407.131332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.131332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.131332 (E_RNA) where: Base-Base interactions energy: -291.019 where: short stacking energy: -107.708 Base-Backbone interact. energy: -0.557 local terms energy: -115.555237 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -370.894242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.894242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.894242 (E_RNA) where: Base-Base interactions energy: -254.092 where: short stacking energy: -100.452 Base-Backbone interact. energy: -1.163 local terms energy: -115.638933 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -374.332420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.332420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.332420 (E_RNA) where: Base-Base interactions energy: -267.859 where: short stacking energy: -106.405 Base-Backbone interact. energy: -0.501 local terms energy: -105.971894 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -25.520 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: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -270.565073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.565073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.565073 (E_RNA) where: Base-Base interactions energy: -164.241 where: short stacking energy: -73.577 Base-Backbone interact. energy: 1.035 local terms energy: -107.359035 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -250.720909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.720909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.720909 (E_RNA) where: Base-Base interactions energy: -145.131 where: short stacking energy: -64.451 Base-Backbone interact. energy: -0.223 local terms energy: -105.882134 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -237.391260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.391260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.391260 (E_RNA) where: Base-Base interactions energy: -137.789 where: short stacking energy: -70.075 Base-Backbone interact. energy: -0.499 local terms energy: -99.103489 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -10.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -226.157076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.157076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.157076 (E_RNA) where: Base-Base interactions energy: -140.900 where: short stacking energy: -66.533 Base-Backbone interact. energy: 2.312 local terms energy: -88.703829 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -9.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -196.736377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.736377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.736377 (E_RNA) where: Base-Base interactions energy: -104.031 where: short stacking energy: -53.640 Base-Backbone interact. energy: -0.047 local terms energy: -92.753359 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -9.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -194.055976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.055976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.055976 (E_RNA) where: Base-Base interactions energy: -100.621 where: short stacking energy: -50.487 Base-Backbone interact. energy: -0.758 local terms energy: -92.677011 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -17.703 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: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -120.671094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.671094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.671094 (E_RNA) where: Base-Base interactions energy: -48.606 where: short stacking energy: -39.206 Base-Backbone interact. energy: -0.589 local terms energy: -71.867268 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -396.761029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.761029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.761029 (E_RNA) where: Base-Base interactions energy: -272.966 where: short stacking energy: -109.090 Base-Backbone interact. energy: -2.300 local terms energy: -121.495393 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -366.507396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.507396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.507396 (E_RNA) where: Base-Base interactions energy: -247.794 where: short stacking energy: -105.192 Base-Backbone interact. energy: 0.253 local terms energy: -118.967249 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -374.900206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.900206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.900206 (E_RNA) where: Base-Base interactions energy: -257.059 where: short stacking energy: -91.370 Base-Backbone interact. energy: 2.305 local terms energy: -120.832390 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -260.951050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.951050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.951050 (E_RNA) where: Base-Base interactions energy: -166.198 where: short stacking energy: -84.601 Base-Backbone interact. energy: -0.033 local terms energy: -94.720276 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -249.375176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.375176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.375176 (E_RNA) where: Base-Base interactions energy: -148.157 where: short stacking energy: -65.660 Base-Backbone interact. energy: -0.818 local terms energy: -100.419317 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -248.946085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.946085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.946085 (E_RNA) where: Base-Base interactions energy: -144.210 where: short stacking energy: -77.928 Base-Backbone interact. energy: -0.296 local terms energy: -104.440229 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -225.411881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.411881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.411881 (E_RNA) where: Base-Base interactions energy: -149.167 where: short stacking energy: -66.540 Base-Backbone interact. energy: -0.109 local terms energy: -76.136646 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -9.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -198.626900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.626900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.626900 (E_RNA) where: Base-Base interactions energy: -112.328 where: short stacking energy: -55.968 Base-Backbone interact. energy: -0.423 local terms energy: -85.875967 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -7.209 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: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -210.654194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.654194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.654194 (E_RNA) where: Base-Base interactions energy: -116.921 where: short stacking energy: -75.436 Base-Backbone interact. energy: -0.823 local terms energy: -92.910230 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -112.597357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.597357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.597357 (E_RNA) where: Base-Base interactions energy: -43.706 where: short stacking energy: -30.738 Base-Backbone interact. energy: -0.255 local terms energy: -68.636809 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: 3.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -400.855818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.855818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.855818 (E_RNA) where: Base-Base interactions energy: -289.826 where: short stacking energy: -112.994 Base-Backbone interact. energy: 1.562 local terms energy: -112.591604 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -389.908119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.908119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.908119 (E_RNA) where: Base-Base interactions energy: -268.520 where: short stacking energy: -102.399 Base-Backbone interact. energy: -0.046 local terms energy: -121.342229 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -357.746899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.746899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.746899 (E_RNA) where: Base-Base interactions energy: -245.845 where: short stacking energy: -96.619 Base-Backbone interact. energy: -0.331 local terms energy: -113.527025 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -301.721536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.721536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.721536 (E_RNA) where: Base-Base interactions energy: -180.589 where: short stacking energy: -98.532 Base-Backbone interact. energy: -0.305 local terms energy: -120.827665 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -245.733640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.733640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.733640 (E_RNA) where: Base-Base interactions energy: -146.736 where: short stacking energy: -74.436 Base-Backbone interact. energy: 0.162 local terms energy: -99.159656 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -15.395 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: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -256.167879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.167879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.167879 (E_RNA) where: Base-Base interactions energy: -175.044 where: short stacking energy: -80.082 Base-Backbone interact. energy: -0.097 local terms energy: -81.026024 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -9.439 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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -219.283507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.283507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.283507 (E_RNA) where: Base-Base interactions energy: -141.116 where: short stacking energy: -54.487 Base-Backbone interact. energy: -1.922 local terms energy: -76.245061 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -16.453 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -197.961371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.961371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.961371 (E_RNA) where: Base-Base interactions energy: -111.732 where: short stacking energy: -62.811 Base-Backbone interact. energy: -0.466 local terms energy: -86.440776 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -10.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -187.131656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.131656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.131656 (E_RNA) where: Base-Base interactions energy: -105.176 where: short stacking energy: -56.726 Base-Backbone interact. energy: -0.401 local terms energy: -81.555084 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -7.266 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: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -120.185671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.185671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.185671 (E_RNA) where: Base-Base interactions energy: -38.210 where: short stacking energy: -37.944 Base-Backbone interact. energy: -0.188 local terms energy: -81.787885 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -401.691022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.691022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.691022 (E_RNA) where: Base-Base interactions energy: -284.850 where: short stacking energy: -111.244 Base-Backbone interact. energy: -0.936 local terms energy: -115.905453 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -379.489593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.489593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.489593 (E_RNA) where: Base-Base interactions energy: -265.385 where: short stacking energy: -103.269 Base-Backbone interact. energy: 0.566 local terms energy: -114.670299 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -351.413604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.413604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.413604 (E_RNA) where: Base-Base interactions energy: -240.790 where: short stacking energy: -92.011 Base-Backbone interact. energy: 0.043 local terms energy: -110.666661 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -295.842966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.842966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.842966 (E_RNA) where: Base-Base interactions energy: -190.048 where: short stacking energy: -81.686 Base-Backbone interact. energy: -2.660 local terms energy: -103.476795 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -255.087948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.087948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.087948 (E_RNA) where: Base-Base interactions energy: -154.537 where: short stacking energy: -80.356 Base-Backbone interact. energy: -0.599 local terms energy: -99.951810 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -240.410532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.410532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.410532 (E_RNA) where: Base-Base interactions energy: -158.251 where: short stacking energy: -79.114 Base-Backbone interact. energy: -0.564 local terms energy: -81.595573 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -8.229 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: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -230.499007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.499007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.499007 (E_RNA) where: Base-Base interactions energy: -146.822 where: short stacking energy: -71.260 Base-Backbone interact. energy: -0.529 local terms energy: -84.739967 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -10.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -177.072409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.072409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.072409 (E_RNA) where: Base-Base interactions energy: -102.256 where: short stacking energy: -60.582 Base-Backbone interact. energy: -0.277 local terms energy: -74.539536 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -10.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -190.858315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.858315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.858315 (E_RNA) where: Base-Base interactions energy: -113.842 where: short stacking energy: -61.640 Base-Backbone interact. energy: -0.334 local terms energy: -76.939081 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -11.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -116.995050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.995050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.995050 (E_RNA) where: Base-Base interactions energy: -63.158 where: short stacking energy: -35.702 Base-Backbone interact. energy: -0.297 local terms energy: -53.540376 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: 10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -406.445978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.445978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.445978 (E_RNA) where: Base-Base interactions energy: -285.035 where: short stacking energy: -109.227 Base-Backbone interact. energy: -0.792 local terms energy: -120.619273 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -394.897739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.897739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.897739 (E_RNA) where: Base-Base interactions energy: -276.774 where: short stacking energy: -110.769 Base-Backbone interact. energy: -0.155 local terms energy: -117.969187 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -350.440710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.440710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.440710 (E_RNA) where: Base-Base interactions energy: -229.958 where: short stacking energy: -103.247 Base-Backbone interact. energy: -0.842 local terms energy: -119.640723 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -305.007887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.007887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.007887 (E_RNA) where: Base-Base interactions energy: -201.816 where: short stacking energy: -87.407 Base-Backbone interact. energy: -0.724 local terms energy: -102.468615 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -258.002360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.002360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.002360 (E_RNA) where: Base-Base interactions energy: -153.099 where: short stacking energy: -80.503 Base-Backbone interact. energy: -0.329 local terms energy: -104.575248 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -232.249603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.249603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.249603 (E_RNA) where: Base-Base interactions energy: -151.345 where: short stacking energy: -74.235 Base-Backbone interact. energy: 1.052 local terms energy: -83.289543 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -16.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -248.410829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.410829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.410829 (E_RNA) where: Base-Base interactions energy: -161.850 where: short stacking energy: -73.148 Base-Backbone interact. energy: -0.320 local terms energy: -86.241203 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -183.631318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.631318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.631318 (E_RNA) where: Base-Base interactions energy: -96.296 where: short stacking energy: -58.683 Base-Backbone interact. energy: -0.263 local terms energy: -87.072725 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -6.438 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: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -178.847283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.847283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.847283 (E_RNA) where: Base-Base interactions energy: -109.393 where: short stacking energy: -46.985 Base-Backbone interact. energy: 0.812 local terms energy: -70.267010 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: 0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -130.643843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.643843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.643843 (E_RNA) where: Base-Base interactions energy: -73.089 where: short stacking energy: -43.373 Base-Backbone interact. energy: -0.811 local terms energy: -56.776050 where: bonds (distance) C4'-P energy: -10.759 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -387.825640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.825640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.825640 (E_RNA) where: Base-Base interactions energy: -270.833 where: short stacking energy: -116.122 Base-Backbone interact. energy: 0.213 local terms energy: -117.205714 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -32.126 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: 146 Temperature: 0.950000 Total energy: -388.190039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.190039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.190039 (E_RNA) where: Base-Base interactions energy: -262.165 where: short stacking energy: -100.928 Base-Backbone interact. energy: 0.677 local terms energy: -126.702419 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -28.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -351.986445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.986445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.986445 (E_RNA) where: Base-Base interactions energy: -239.468 where: short stacking energy: -104.638 Base-Backbone interact. energy: -0.019 local terms energy: -112.499028 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -276.274341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.274341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.274341 (E_RNA) where: Base-Base interactions energy: -176.018 where: short stacking energy: -75.133 Base-Backbone interact. energy: -0.126 local terms energy: -100.129935 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -13.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -260.683131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.683131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.683131 (E_RNA) where: Base-Base interactions energy: -154.038 where: short stacking energy: -80.135 Base-Backbone interact. energy: -0.639 local terms energy: -106.115701 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -263.007392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.007392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.007392 (E_RNA) where: Base-Base interactions energy: -162.905 where: short stacking energy: -86.850 Base-Backbone interact. energy: -0.153 local terms energy: -103.202620 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -244.557163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.557163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.557163 (E_RNA) where: Base-Base interactions energy: -150.400 where: short stacking energy: -65.673 Base-Backbone interact. energy: -0.171 local terms energy: -93.986053 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -5.683 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: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -199.045848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.045848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.045848 (E_RNA) where: Base-Base interactions energy: -106.890 where: short stacking energy: -63.072 Base-Backbone interact. energy: -0.483 local terms energy: -91.673412 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -130.174273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.174273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.174273 (E_RNA) where: Base-Base interactions energy: -59.192 where: short stacking energy: -45.736 Base-Backbone interact. energy: -1.157 local terms energy: -69.826013 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -190.070730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.070730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.070730 (E_RNA) where: Base-Base interactions energy: -113.526 where: short stacking energy: -53.393 Base-Backbone interact. energy: 0.041 local terms energy: -76.585748 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -10.561 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: 147 Temperature: 0.900000 Total energy: -384.797630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.797630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.797630 (E_RNA) where: Base-Base interactions energy: -264.002 where: short stacking energy: -112.549 Base-Backbone interact. energy: -0.930 local terms energy: -119.873850 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -17.353 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: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -398.170622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.170622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.170622 (E_RNA) where: Base-Base interactions energy: -281.418 where: short stacking energy: -109.388 Base-Backbone interact. energy: -0.208 local terms energy: -116.544592 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -327.376281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.376281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.376281 (E_RNA) where: Base-Base interactions energy: -213.939 where: short stacking energy: -91.802 Base-Backbone interact. energy: -0.313 local terms energy: -113.125030 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -17.637 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: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -283.627132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.627132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.627132 (E_RNA) where: Base-Base interactions energy: -182.065 where: short stacking energy: -86.298 Base-Backbone interact. energy: 0.814 local terms energy: -105.059351 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -17.089 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: 2.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -273.140723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.140723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.140723 (E_RNA) where: Base-Base interactions energy: -178.631 where: short stacking energy: -68.186 Base-Backbone interact. energy: -0.719 local terms energy: -93.790894 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -11.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -228.678885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.678885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.678885 (E_RNA) where: Base-Base interactions energy: -147.656 where: short stacking energy: -54.908 Base-Backbone interact. energy: -0.338 local terms energy: -81.196105 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -205.476648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.476648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.476648 (E_RNA) where: Base-Base interactions energy: -123.350 where: short stacking energy: -68.333 Base-Backbone interact. energy: -0.821 local terms energy: -81.305698 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -13.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -149.107537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.107537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.107537 (E_RNA) where: Base-Base interactions energy: -66.219 where: short stacking energy: -38.661 Base-Backbone interact. energy: -0.366 local terms energy: -82.908499 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -188.030086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.030086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.030086 (E_RNA) where: Base-Base interactions energy: -113.472 where: short stacking energy: -53.396 Base-Backbone interact. energy: -1.272 local terms energy: -73.910177 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -9.956 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -170.896821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.896821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.896821 (E_RNA) where: Base-Base interactions energy: -99.875 where: short stacking energy: -52.618 Base-Backbone interact. energy: -1.298 local terms energy: -69.723570 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -1.465 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -399.792944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.792944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.792944 (E_RNA) where: Base-Base interactions energy: -272.636 where: short stacking energy: -111.527 Base-Backbone interact. energy: -1.970 local terms energy: -125.187649 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -26.156 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: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -390.679045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.679045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.679045 (E_RNA) where: Base-Base interactions energy: -277.562 where: short stacking energy: -101.924 Base-Backbone interact. energy: -0.203 local terms energy: -112.913946 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -345.532906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.532906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.532906 (E_RNA) where: Base-Base interactions energy: -236.749 where: short stacking energy: -101.955 Base-Backbone interact. energy: 0.609 local terms energy: -109.392973 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -22.056 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: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -267.693064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.693064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.693064 (E_RNA) where: Base-Base interactions energy: -174.224 where: short stacking energy: -89.212 Base-Backbone interact. energy: -0.290 local terms energy: -93.178858 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -283.924334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.924334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.924334 (E_RNA) where: Base-Base interactions energy: -179.057 where: short stacking energy: -76.910 Base-Backbone interact. energy: -3.052 local terms energy: -101.815682 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -14.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -251.771641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.771641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.771641 (E_RNA) where: Base-Base interactions energy: -142.001 where: short stacking energy: -72.964 Base-Backbone interact. energy: -0.037 local terms energy: -109.733827 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -22.291 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: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -204.556176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.556176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.556176 (E_RNA) where: Base-Base interactions energy: -121.467 where: short stacking energy: -67.462 Base-Backbone interact. energy: -0.284 local terms energy: -83.232873 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -132.041996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.041996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.041996 (E_RNA) where: Base-Base interactions energy: -51.112 where: short stacking energy: -46.398 Base-Backbone interact. energy: 0.501 local terms energy: -81.431126 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -196.885031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.885031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.885031 (E_RNA) where: Base-Base interactions energy: -101.810 where: short stacking energy: -56.699 Base-Backbone interact. energy: -0.263 local terms energy: -96.866035 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -155.429150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.429150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.429150 (E_RNA) where: Base-Base interactions energy: -89.027 where: short stacking energy: -44.462 Base-Backbone interact. energy: -0.173 local terms energy: -66.229549 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -392.838187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.838187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.838187 (E_RNA) where: Base-Base interactions energy: -272.605 where: short stacking energy: -115.496 Base-Backbone interact. energy: -0.039 local terms energy: -120.193938 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -395.807380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.807380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.807380 (E_RNA) where: Base-Base interactions energy: -279.065 where: short stacking energy: -101.425 Base-Backbone interact. energy: -0.551 local terms energy: -116.191313 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -340.113583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.113583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.113583 (E_RNA) where: Base-Base interactions energy: -227.351 where: short stacking energy: -106.025 Base-Backbone interact. energy: -1.276 local terms energy: -111.485970 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -297.935267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.935267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.935267 (E_RNA) where: Base-Base interactions energy: -201.455 where: short stacking energy: -89.320 Base-Backbone interact. energy: -0.086 local terms energy: -96.393871 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -14.599 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: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -262.865669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.865669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.865669 (E_RNA) where: Base-Base interactions energy: -163.797 where: short stacking energy: -74.807 Base-Backbone interact. energy: -1.685 local terms energy: -97.402963 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -14.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -245.540847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.540847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.540847 (E_RNA) where: Base-Base interactions energy: -152.308 where: short stacking energy: -75.487 Base-Backbone interact. energy: -0.276 local terms energy: -93.365013 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -213.957138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.957138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.957138 (E_RNA) where: Base-Base interactions energy: -132.184 where: short stacking energy: -46.930 Base-Backbone interact. energy: -0.121 local terms energy: -82.073681 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -196.084641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.084641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.084641 (E_RNA) where: Base-Base interactions energy: -106.195 where: short stacking energy: -49.010 Base-Backbone interact. energy: -0.056 local terms energy: -89.833943 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -128.836445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.836445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.836445 (E_RNA) where: Base-Base interactions energy: -58.513 where: short stacking energy: -32.612 Base-Backbone interact. energy: -0.116 local terms energy: -71.525374 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -133.032372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.032372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.032372 (E_RNA) where: Base-Base interactions energy: -74.981 where: short stacking energy: -44.491 Base-Backbone interact. energy: -0.313 local terms energy: -60.048233 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -6.760 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -402.773461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.773461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.773461 (E_RNA) where: Base-Base interactions energy: -277.643 where: short stacking energy: -111.780 Base-Backbone interact. energy: -0.505 local terms energy: -124.625559 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -390.353116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.353116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.353116 (E_RNA) where: Base-Base interactions energy: -270.956 where: short stacking energy: -109.073 Base-Backbone interact. energy: -0.983 local terms energy: -119.160365 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -339.477703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.477703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.477703 (E_RNA) where: Base-Base interactions energy: -221.574 where: short stacking energy: -104.539 Base-Backbone interact. energy: -0.856 local terms energy: -117.047885 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -280.090298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.090298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.090298 (E_RNA) where: Base-Base interactions energy: -186.850 where: short stacking energy: -71.755 Base-Backbone interact. energy: -0.492 local terms energy: -92.747869 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -268.494022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.494022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.494022 (E_RNA) where: Base-Base interactions energy: -173.035 where: short stacking energy: -89.472 Base-Backbone interact. energy: -0.570 local terms energy: -94.889686 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -240.811761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.811761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.811761 (E_RNA) where: Base-Base interactions energy: -147.105 where: short stacking energy: -70.005 Base-Backbone interact. energy: -0.363 local terms energy: -93.342926 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -11.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -207.931982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.931982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.931982 (E_RNA) where: Base-Base interactions energy: -124.655 where: short stacking energy: -61.711 Base-Backbone interact. energy: -0.394 local terms energy: -82.882941 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -9.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -209.789166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.789166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.789166 (E_RNA) where: Base-Base interactions energy: -120.880 where: short stacking energy: -49.439 Base-Backbone interact. energy: -0.206 local terms energy: -88.703087 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -128.298886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.298886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.298886 (E_RNA) where: Base-Base interactions energy: -52.648 where: short stacking energy: -38.653 Base-Backbone interact. energy: -0.258 local terms energy: -75.393538 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -9.019 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: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -116.120141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.120141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.120141 (E_RNA) where: Base-Base interactions energy: -36.805 where: short stacking energy: -31.974 Base-Backbone interact. energy: -0.693 local terms energy: -78.622014 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -3.354 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: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -407.120887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.120887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.120887 (E_RNA) where: Base-Base interactions energy: -276.875 where: short stacking energy: -107.308 Base-Backbone interact. energy: -1.537 local terms energy: -128.708784 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -30.736 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: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -389.330018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.330018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.330018 (E_RNA) where: Base-Base interactions energy: -280.504 where: short stacking energy: -104.650 Base-Backbone interact. energy: -0.196 local terms energy: -111.232543 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.602 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -337.780667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.780667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.780667 (E_RNA) where: Base-Base interactions energy: -223.657 where: short stacking energy: -100.822 Base-Backbone interact. energy: -1.509 local terms energy: -112.614637 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -18.922 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: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -296.612591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.612591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.612591 (E_RNA) where: Base-Base interactions energy: -203.367 where: short stacking energy: -87.821 Base-Backbone interact. energy: -1.078 local terms energy: -92.167671 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -18.949 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: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -294.450109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.450109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.450109 (E_RNA) where: Base-Base interactions energy: -190.906 where: short stacking energy: -84.710 Base-Backbone interact. energy: 0.361 local terms energy: -103.905134 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -236.201284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.201284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.201284 (E_RNA) where: Base-Base interactions energy: -139.273 where: short stacking energy: -62.887 Base-Backbone interact. energy: -0.389 local terms energy: -96.539461 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -195.008852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.008852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.008852 (E_RNA) where: Base-Base interactions energy: -111.077 where: short stacking energy: -48.897 Base-Backbone interact. energy: -0.041 local terms energy: -84.791614 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -181.830286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.830286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.830286 (E_RNA) where: Base-Base interactions energy: -105.274 where: short stacking energy: -48.997 Base-Backbone interact. energy: -0.014 local terms energy: -76.593485 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -11.152 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: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -105.994548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.994548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.994548 (E_RNA) where: Base-Base interactions energy: -41.957 where: short stacking energy: -36.378 Base-Backbone interact. energy: 0.267 local terms energy: -64.861401 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: 1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -110.166053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.166053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.166053 (E_RNA) where: Base-Base interactions energy: -35.350 where: short stacking energy: -32.530 Base-Backbone interact. energy: -1.298 local terms energy: -73.518578 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -2.293 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: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -397.727692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.727692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.727692 (E_RNA) where: Base-Base interactions energy: -281.801 where: short stacking energy: -109.288 Base-Backbone interact. energy: -0.666 local terms energy: -115.261299 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -29.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -376.293589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.293589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.293589 (E_RNA) where: Base-Base interactions energy: -265.910 where: short stacking energy: -108.636 Base-Backbone interact. energy: 0.116 local terms energy: -115.344137 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.844 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -355.279837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.279837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.279837 (E_RNA) where: Base-Base interactions energy: -254.200 where: short stacking energy: -111.025 Base-Backbone interact. energy: -0.123 local terms energy: -101.035692 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -313.030567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.030567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.030567 (E_RNA) where: Base-Base interactions energy: -198.264 where: short stacking energy: -99.341 Base-Backbone interact. energy: -0.041 local terms energy: -115.688709 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -14.153 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: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -284.203906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.203906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.203906 (E_RNA) where: Base-Base interactions energy: -191.095 where: short stacking energy: -88.703 Base-Backbone interact. energy: -1.103 local terms energy: -92.005637 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -18.974 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: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -269.215197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.215197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.215197 (E_RNA) where: Base-Base interactions energy: -181.128 where: short stacking energy: -76.466 Base-Backbone interact. energy: -0.700 local terms energy: -89.186657 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -192.726547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.726547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.726547 (E_RNA) where: Base-Base interactions energy: -110.949 where: short stacking energy: -54.843 Base-Backbone interact. energy: -0.483 local terms energy: -82.258375 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -191.412910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.412910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.412910 (E_RNA) where: Base-Base interactions energy: -105.423 where: short stacking energy: -47.701 Base-Backbone interact. energy: 0.195 local terms energy: -86.922061 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -126.099407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.099407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.099407 (E_RNA) where: Base-Base interactions energy: -56.871 where: short stacking energy: -42.828 Base-Backbone interact. energy: -0.878 local terms energy: -68.349852 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -113.117121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.117121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.117121 (E_RNA) where: Base-Base interactions energy: -57.808 where: short stacking energy: -27.934 Base-Backbone interact. energy: -1.296 local terms energy: -54.013074 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -3.497 tors. eta vs tors. theta energy: 2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -400.108884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.108884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.108884 (E_RNA) where: Base-Base interactions energy: -284.249 where: short stacking energy: -110.253 Base-Backbone interact. energy: -0.746 local terms energy: -115.114265 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -26.202 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: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -372.812531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.812531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.812531 (E_RNA) where: Base-Base interactions energy: -269.317 where: short stacking energy: -101.193 Base-Backbone interact. energy: -0.893 local terms energy: -102.602067 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -352.664168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.664168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.664168 (E_RNA) where: Base-Base interactions energy: -244.880 where: short stacking energy: -103.835 Base-Backbone interact. energy: -0.140 local terms energy: -107.685089 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -311.717274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.717274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.717274 (E_RNA) where: Base-Base interactions energy: -203.718 where: short stacking energy: -81.984 Base-Backbone interact. energy: -0.786 local terms energy: -107.213154 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -15.483 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: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -256.422316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.422316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.422316 (E_RNA) where: Base-Base interactions energy: -154.492 where: short stacking energy: -85.614 Base-Backbone interact. energy: -0.014 local terms energy: -102.760229 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -253.449124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.449124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.449124 (E_RNA) where: Base-Base interactions energy: -167.114 where: short stacking energy: -73.221 Base-Backbone interact. energy: -0.702 local terms energy: -85.633803 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -190.077384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.077384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.077384 (E_RNA) where: Base-Base interactions energy: -105.388 where: short stacking energy: -52.504 Base-Backbone interact. energy: -1.244 local terms energy: -83.499168 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -8.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -200.694924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.694924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.694924 (E_RNA) where: Base-Base interactions energy: -113.336 where: short stacking energy: -57.518 Base-Backbone interact. energy: 1.098 local terms energy: -91.174563 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.718 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -120.627476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.627476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.627476 (E_RNA) where: Base-Base interactions energy: -40.138 where: short stacking energy: -38.602 Base-Backbone interact. energy: -0.415 local terms energy: -80.915710 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -5.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -106.872763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.872763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.872763 (E_RNA) where: Base-Base interactions energy: -36.834 where: short stacking energy: -33.417 Base-Backbone interact. energy: -0.301 local terms energy: -72.206793 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: 3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -410.021721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.021721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.021721 (E_RNA) where: Base-Base interactions energy: -287.095 where: short stacking energy: -102.812 Base-Backbone interact. energy: -0.702 local terms energy: -122.225049 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -361.972222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.972222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.972222 (E_RNA) where: Base-Base interactions energy: -252.753 where: short stacking energy: -113.370 Base-Backbone interact. energy: -0.039 local terms energy: -109.180125 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -23.333 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: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -340.493411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.493411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.493411 (E_RNA) where: Base-Base interactions energy: -229.583 where: short stacking energy: -103.819 Base-Backbone interact. energy: -0.712 local terms energy: -110.198512 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -26.772 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: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -320.267559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.267559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.267559 (E_RNA) where: Base-Base interactions energy: -215.354 where: short stacking energy: -89.789 Base-Backbone interact. energy: -0.627 local terms energy: -104.287357 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -263.073539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.073539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.073539 (E_RNA) where: Base-Base interactions energy: -158.645 where: short stacking energy: -81.938 Base-Backbone interact. energy: -0.125 local terms energy: -104.304048 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -236.754963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.754963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.754963 (E_RNA) where: Base-Base interactions energy: -143.830 where: short stacking energy: -67.806 Base-Backbone interact. energy: -0.548 local terms energy: -92.377013 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -15.574 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: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -203.386885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.386885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.386885 (E_RNA) where: Base-Base interactions energy: -111.535 where: short stacking energy: -50.729 Base-Backbone interact. energy: 0.214 local terms energy: -92.066026 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -182.635769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.635769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.635769 (E_RNA) where: Base-Base interactions energy: -92.294 where: short stacking energy: -53.011 Base-Backbone interact. energy: -0.568 local terms energy: -89.773370 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -9.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -124.057009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.057009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.057009 (E_RNA) where: Base-Base interactions energy: -47.674 where: short stacking energy: -32.418 Base-Backbone interact. energy: -0.800 local terms energy: -75.736395 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -123.103816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.103816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.103816 (E_RNA) where: Base-Base interactions energy: -58.214 where: short stacking energy: -53.945 Base-Backbone interact. energy: -0.109 local terms energy: -65.540777 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -4.428 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: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -421.482384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.482384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.482384 (E_RNA) where: Base-Base interactions energy: -292.818 where: short stacking energy: -117.390 Base-Backbone interact. energy: -0.999 local terms energy: -127.665707 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -361.298137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.298137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.298137 (E_RNA) where: Base-Base interactions energy: -247.124 where: short stacking energy: -102.867 Base-Backbone interact. energy: -0.014 local terms energy: -115.070936 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -350.865001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.865001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.865001 (E_RNA) where: Base-Base interactions energy: -231.187 where: short stacking energy: -108.343 Base-Backbone interact. energy: -0.452 local terms energy: -119.481020 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -290.062848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.062848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.062848 (E_RNA) where: Base-Base interactions energy: -192.963 where: short stacking energy: -86.824 Base-Backbone interact. energy: -1.133 local terms energy: -96.084594 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -233.944373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.944373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.944373 (E_RNA) where: Base-Base interactions energy: -143.331 where: short stacking energy: -70.410 Base-Backbone interact. energy: -0.611 local terms energy: -90.002101 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -230.779484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.779484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.779484 (E_RNA) where: Base-Base interactions energy: -140.650 where: short stacking energy: -61.068 Base-Backbone interact. energy: -0.715 local terms energy: -89.414861 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -199.125725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.125725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.125725 (E_RNA) where: Base-Base interactions energy: -113.404 where: short stacking energy: -45.587 Base-Backbone interact. energy: -0.357 local terms energy: -85.364938 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -4.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -177.072370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.072370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.072370 (E_RNA) where: Base-Base interactions energy: -98.073 where: short stacking energy: -57.888 Base-Backbone interact. energy: 1.878 local terms energy: -80.877106 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -3.342 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: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -141.888176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.888176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.888176 (E_RNA) where: Base-Base interactions energy: -65.261 where: short stacking energy: -31.056 Base-Backbone interact. energy: -1.403 local terms energy: -76.209927 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: 1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -100.431120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.431120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.431120 (E_RNA) where: Base-Base interactions energy: -30.705 where: short stacking energy: -30.530 Base-Backbone interact. energy: -0.383 local terms energy: -69.345037 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: 3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -421.332458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.332458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332458 (E_RNA) where: Base-Base interactions energy: -294.423 where: short stacking energy: -112.946 Base-Backbone interact. energy: -0.314 local terms energy: -126.595537 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -372.731438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.731438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.731438 (E_RNA) where: Base-Base interactions energy: -254.647 where: short stacking energy: -108.663 Base-Backbone interact. energy: -1.077 local terms energy: -119.038507 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -345.721795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.721795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.721795 (E_RNA) where: Base-Base interactions energy: -232.476 where: short stacking energy: -106.127 Base-Backbone interact. energy: -1.038 local terms energy: -112.207906 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -292.172836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.172836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.172836 (E_RNA) where: Base-Base interactions energy: -187.364 where: short stacking energy: -80.989 Base-Backbone interact. energy: -1.740 local terms energy: -103.068254 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -15.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -257.425058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.425058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.425058 (E_RNA) where: Base-Base interactions energy: -155.425 where: short stacking energy: -75.849 Base-Backbone interact. energy: -0.279 local terms energy: -101.720971 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -14.879 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: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -244.965126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.965126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.965126 (E_RNA) where: Base-Base interactions energy: -144.073 where: short stacking energy: -72.614 Base-Backbone interact. energy: 1.185 local terms energy: -102.076952 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -12.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -200.191839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.191839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.191839 (E_RNA) where: Base-Base interactions energy: -110.082 where: short stacking energy: -63.466 Base-Backbone interact. energy: -0.097 local terms energy: -90.012528 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -14.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -199.124177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.124177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.124177 (E_RNA) where: Base-Base interactions energy: -113.773 where: short stacking energy: -64.906 Base-Backbone interact. energy: -0.031 local terms energy: -85.321093 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -126.624769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.624769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.624769 (E_RNA) where: Base-Base interactions energy: -47.970 where: short stacking energy: -37.499 Base-Backbone interact. energy: 2.532 local terms energy: -81.643130 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -141.781479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.781479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.781479 (E_RNA) where: Base-Base interactions energy: -60.132 where: short stacking energy: -38.308 Base-Backbone interact. energy: -1.113 local terms energy: -82.924063 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -407.913683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.913683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.913683 (E_RNA) where: Base-Base interactions energy: -283.730 where: short stacking energy: -113.027 Base-Backbone interact. energy: -0.602 local terms energy: -123.582354 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -26.257 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: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -376.303920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.303920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.303920 (E_RNA) where: Base-Base interactions energy: -256.392 where: short stacking energy: -114.762 Base-Backbone interact. energy: -0.473 local terms energy: -120.420131 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -343.889961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.889961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.889961 (E_RNA) where: Base-Base interactions energy: -227.814 where: short stacking energy: -91.969 Base-Backbone interact. energy: -0.179 local terms energy: -115.896690 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -278.908423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.908423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.908423 (E_RNA) where: Base-Base interactions energy: -184.028 where: short stacking energy: -88.596 Base-Backbone interact. energy: -0.474 local terms energy: -95.495732 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -300.205475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.205475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.205475 (E_RNA) where: Base-Base interactions energy: -215.467 where: short stacking energy: -89.725 Base-Backbone interact. energy: -0.883 local terms energy: -84.802956 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -11.584 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -211.518332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.518332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.518332 (E_RNA) where: Base-Base interactions energy: -125.269 where: short stacking energy: -68.737 Base-Backbone interact. energy: 0.284 local terms energy: -86.533157 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -7.934 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: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -235.745544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.745544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.745544 (E_RNA) where: Base-Base interactions energy: -148.210 where: short stacking energy: -65.137 Base-Backbone interact. energy: -0.256 local terms energy: -89.588193 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -195.741047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.741047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.741047 (E_RNA) where: Base-Base interactions energy: -104.004 where: short stacking energy: -53.873 Base-Backbone interact. energy: -0.569 local terms energy: -91.167525 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -11.907 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: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -110.596706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.596706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.596706 (E_RNA) where: Base-Base interactions energy: -42.184 where: short stacking energy: -39.603 Base-Backbone interact. energy: -0.415 local terms energy: -69.450648 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: 0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -122.258183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.258183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.258183 (E_RNA) where: Base-Base interactions energy: -54.303 where: short stacking energy: -39.994 Base-Backbone interact. energy: -0.217 local terms energy: -68.977645 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -377.731196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.731196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.731196 (E_RNA) where: Base-Base interactions energy: -256.014 where: short stacking energy: -111.862 Base-Backbone interact. energy: -0.244 local terms energy: -121.473569 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -398.620705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.620705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.620705 (E_RNA) where: Base-Base interactions energy: -274.139 where: short stacking energy: -111.294 Base-Backbone interact. energy: -0.964 local terms energy: -123.518152 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -343.068289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.068289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.068289 (E_RNA) where: Base-Base interactions energy: -222.329 where: short stacking energy: -101.222 Base-Backbone interact. energy: -0.816 local terms energy: -119.923401 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -21.409 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -280.724006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.724006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.724006 (E_RNA) where: Base-Base interactions energy: -174.402 where: short stacking energy: -82.718 Base-Backbone interact. energy: -0.959 local terms energy: -105.362679 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -272.775282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.775282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.775282 (E_RNA) where: Base-Base interactions energy: -166.774 where: short stacking energy: -69.761 Base-Backbone interact. energy: -2.008 local terms energy: -103.993105 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -10.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -212.530110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.530110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.530110 (E_RNA) where: Base-Base interactions energy: -119.469 where: short stacking energy: -62.962 Base-Backbone interact. energy: -0.940 local terms energy: -92.121584 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -236.683489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.683489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.683489 (E_RNA) where: Base-Base interactions energy: -137.354 where: short stacking energy: -72.829 Base-Backbone interact. energy: -0.657 local terms energy: -98.671811 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -186.932071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.932071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.932071 (E_RNA) where: Base-Base interactions energy: -104.122 where: short stacking energy: -45.220 Base-Backbone interact. energy: 1.926 local terms energy: -84.736347 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -116.749236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.749236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.749236 (E_RNA) where: Base-Base interactions energy: -43.479 where: short stacking energy: -39.352 Base-Backbone interact. energy: 0.739 local terms energy: -74.009157 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -10.671 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -1.954 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: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -123.660615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.660615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.660615 (E_RNA) where: Base-Base interactions energy: -41.610 where: short stacking energy: -38.221 Base-Backbone interact. energy: -0.322 local terms energy: -81.728735 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -381.112513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.112513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.112513 (E_RNA) where: Base-Base interactions energy: -255.954 where: short stacking energy: -110.359 Base-Backbone interact. energy: 0.589 local terms energy: -125.747474 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -404.161740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.161740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.161740 (E_RNA) where: Base-Base interactions energy: -274.977 where: short stacking energy: -108.757 Base-Backbone interact. energy: -1.229 local terms energy: -127.955375 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -34.979 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: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -350.484024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.484024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.484024 (E_RNA) where: Base-Base interactions energy: -234.070 where: short stacking energy: -103.543 Base-Backbone interact. energy: -0.438 local terms energy: -116.048786 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -283.401319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.401319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.401319 (E_RNA) where: Base-Base interactions energy: -176.658 where: short stacking energy: -83.439 Base-Backbone interact. energy: 0.205 local terms energy: -106.947900 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -18.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -267.704778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.704778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.704778 (E_RNA) where: Base-Base interactions energy: -179.631 where: short stacking energy: -74.503 Base-Backbone interact. energy: -0.223 local terms energy: -87.851706 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -11.840 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: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -242.153008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.153008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.153008 (E_RNA) where: Base-Base interactions energy: -144.086 where: short stacking energy: -74.546 Base-Backbone interact. energy: -0.112 local terms energy: -97.955196 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -19.467 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: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -201.551118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.551118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.551118 (E_RNA) where: Base-Base interactions energy: -119.772 where: short stacking energy: -68.817 Base-Backbone interact. energy: -0.753 local terms energy: -81.112003 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -191.300176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.300176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.300176 (E_RNA) where: Base-Base interactions energy: -103.977 where: short stacking energy: -58.724 Base-Backbone interact. energy: 0.818 local terms energy: -88.924888 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -113.911670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.911670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.911670 (E_RNA) where: Base-Base interactions energy: -50.945 where: short stacking energy: -40.327 Base-Backbone interact. energy: -0.343 local terms energy: -62.626199 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -135.993163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.993163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.993163 (E_RNA) where: Base-Base interactions energy: -62.808 where: short stacking energy: -43.079 Base-Backbone interact. energy: -0.483 local terms energy: -73.376483 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: 0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -420.322769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.322769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.322769 (E_RNA) where: Base-Base interactions energy: -295.095 where: short stacking energy: -116.578 Base-Backbone interact. energy: 0.257 local terms energy: -125.484841 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -361.178106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.178106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.178106 (E_RNA) where: Base-Base interactions energy: -244.818 where: short stacking energy: -102.702 Base-Backbone interact. energy: 0.422 local terms energy: -116.782621 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -332.706060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.706060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.706060 (E_RNA) where: Base-Base interactions energy: -223.508 where: short stacking energy: -97.666 Base-Backbone interact. energy: -0.321 local terms energy: -108.876626 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -22.415 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: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -295.118653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.118653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.118653 (E_RNA) where: Base-Base interactions energy: -185.678 where: short stacking energy: -85.801 Base-Backbone interact. energy: -0.086 local terms energy: -109.354435 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -21.697 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -238.524042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.524042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.524042 (E_RNA) where: Base-Base interactions energy: -148.358 where: short stacking energy: -66.721 Base-Backbone interact. energy: 1.484 local terms energy: -91.650501 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -277.006072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.006072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.006072 (E_RNA) where: Base-Base interactions energy: -183.449 where: short stacking energy: -75.645 Base-Backbone interact. energy: 0.494 local terms energy: -95.064403 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -204.964059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.964059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.964059 (E_RNA) where: Base-Base interactions energy: -120.323 where: short stacking energy: -68.240 Base-Backbone interact. energy: -0.598 local terms energy: -84.096576 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -182.773461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.773461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.773461 (E_RNA) where: Base-Base interactions energy: -102.261 where: short stacking energy: -61.256 Base-Backbone interact. energy: -0.194 local terms energy: -80.317841 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -5.097 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: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -122.336617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.336617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.336617 (E_RNA) where: Base-Base interactions energy: -47.752 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.468 local terms energy: -75.484111 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -117.795254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.795254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.795254 (E_RNA) where: Base-Base interactions energy: -46.349 where: short stacking energy: -27.313 Base-Backbone interact. energy: -0.011 local terms energy: -71.435120 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: 6.481 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: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -415.363099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.363099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.363099 (E_RNA) where: Base-Base interactions energy: -288.547 where: short stacking energy: -106.252 Base-Backbone interact. energy: -0.943 local terms energy: -125.873464 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -355.455088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.455088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.455088 (E_RNA) where: Base-Base interactions energy: -238.691 where: short stacking energy: -103.330 Base-Backbone interact. energy: -1.435 local terms energy: -115.336883 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -322.075075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.075075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.075075 (E_RNA) where: Base-Base interactions energy: -212.443 where: short stacking energy: -99.654 Base-Backbone interact. energy: -0.787 local terms energy: -108.845500 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -20.264 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: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -274.748776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.748776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.748776 (E_RNA) where: Base-Base interactions energy: -165.108 where: short stacking energy: -77.109 Base-Backbone interact. energy: 0.480 local terms energy: -110.120216 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -250.474446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.474446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.474446 (E_RNA) where: Base-Base interactions energy: -157.812 where: short stacking energy: -81.948 Base-Backbone interact. energy: -0.735 local terms energy: -91.927110 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -13.511 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: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -254.217137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.217137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.217137 (E_RNA) where: Base-Base interactions energy: -158.986 where: short stacking energy: -61.941 Base-Backbone interact. energy: 0.226 local terms energy: -96.216781 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -16.014 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: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -195.324712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.324712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.324712 (E_RNA) where: Base-Base interactions energy: -105.047 where: short stacking energy: -58.985 Base-Backbone interact. energy: -0.588 local terms energy: -89.689286 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -12.695 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: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -203.094581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.094581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.094581 (E_RNA) where: Base-Base interactions energy: -113.140 where: short stacking energy: -68.631 Base-Backbone interact. energy: -0.519 local terms energy: -92.310291 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -13.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.875 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -125.048560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.048560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.048560 (E_RNA) where: Base-Base interactions energy: -54.696 where: short stacking energy: -42.728 Base-Backbone interact. energy: -0.593 local terms energy: -69.759691 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -2.165 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -113.168319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.168319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.168319 (E_RNA) where: Base-Base interactions energy: -37.401 where: short stacking energy: -35.539 Base-Backbone interact. energy: 0.238 local terms energy: -79.575629 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -13.437 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: 3.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -403.132212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.132212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.132212 (E_RNA) where: Base-Base interactions energy: -281.939 where: short stacking energy: -106.750 Base-Backbone interact. energy: 0.201 local terms energy: -121.394323 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -27.677 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: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -363.388545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.388545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.388545 (E_RNA) where: Base-Base interactions energy: -248.879 where: short stacking energy: -101.535 Base-Backbone interact. energy: -0.132 local terms energy: -114.702265 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -353.167273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.167273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.167273 (E_RNA) where: Base-Base interactions energy: -234.403 where: short stacking energy: -107.892 Base-Backbone interact. energy: -0.834 local terms energy: -117.930112 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -29.364 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: 162 Temperature: 1.050000 Total energy: -274.380926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.380926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.380926 (E_RNA) where: Base-Base interactions energy: -174.648 where: short stacking energy: -91.130 Base-Backbone interact. energy: 0.966 local terms energy: -100.699441 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -256.380972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.380972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.380972 (E_RNA) where: Base-Base interactions energy: -167.795 where: short stacking energy: -71.989 Base-Backbone interact. energy: 0.063 local terms energy: -88.915342 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -12.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -260.889533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.889533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.889533 (E_RNA) where: Base-Base interactions energy: -167.316 where: short stacking energy: -78.806 Base-Backbone interact. energy: -0.734 local terms energy: -92.839402 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -189.332447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.332447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.332447 (E_RNA) where: Base-Base interactions energy: -123.642 where: short stacking energy: -63.135 Base-Backbone interact. energy: -0.935 local terms energy: -64.766178 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -198.000001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.000001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.000001 (E_RNA) where: Base-Base interactions energy: -107.276 where: short stacking energy: -58.777 Base-Backbone interact. energy: -0.336 local terms energy: -90.388104 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -10.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -130.377775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.377775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.377775 (E_RNA) where: Base-Base interactions energy: -49.814 where: short stacking energy: -44.933 Base-Backbone interact. energy: -0.512 local terms energy: -80.052245 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -111.065302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.065302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.065302 (E_RNA) where: Base-Base interactions energy: -39.126 where: short stacking energy: -31.145 Base-Backbone interact. energy: -0.558 local terms energy: -71.381406 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: 4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -413.447773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.447773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.447773 (E_RNA) where: Base-Base interactions energy: -294.118 where: short stacking energy: -107.285 Base-Backbone interact. energy: -0.092 local terms energy: -119.237593 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -25.767 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: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -342.753830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.753830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.753830 (E_RNA) where: Base-Base interactions energy: -223.666 where: short stacking energy: -95.416 Base-Backbone interact. energy: -0.436 local terms energy: -119.236224 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -19.275 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: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -353.700146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.700146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.700146 (E_RNA) where: Base-Base interactions energy: -247.934 where: short stacking energy: -99.255 Base-Backbone interact. energy: -0.119 local terms energy: -105.646411 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -271.516895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.516895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.516895 (E_RNA) where: Base-Base interactions energy: -179.876 where: short stacking energy: -81.954 Base-Backbone interact. energy: -0.357 local terms energy: -91.283960 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -270.175028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.175028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.175028 (E_RNA) where: Base-Base interactions energy: -171.191 where: short stacking energy: -94.915 Base-Backbone interact. energy: -0.176 local terms energy: -98.808254 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -15.150 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: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -188.853015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.853015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.853015 (E_RNA) where: Base-Base interactions energy: -111.291 where: short stacking energy: -57.108 Base-Backbone interact. energy: -0.481 local terms energy: -77.803576 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: 2.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -237.136943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.136943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.136943 (E_RNA) where: Base-Base interactions energy: -150.385 where: short stacking energy: -66.628 Base-Backbone interact. energy: -0.256 local terms energy: -87.548096 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -182.450149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.450149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.450149 (E_RNA) where: Base-Base interactions energy: -109.407 where: short stacking energy: -59.480 Base-Backbone interact. energy: -0.407 local terms energy: -72.636879 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -5.115 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: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -127.575261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.575261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.575261 (E_RNA) where: Base-Base interactions energy: -48.870 where: short stacking energy: -31.457 Base-Backbone interact. energy: -0.250 local terms energy: -78.455061 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: 6.672 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: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -99.579224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.579224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.579224 (E_RNA) where: Base-Base interactions energy: -43.118 where: short stacking energy: -25.235 Base-Backbone interact. energy: -1.125 local terms energy: -55.336514 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: 8.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -416.745150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.745150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.745150 (E_RNA) where: Base-Base interactions energy: -296.968 where: short stacking energy: -116.989 Base-Backbone interact. energy: -0.313 local terms energy: -119.464949 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -341.576508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.576508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.576508 (E_RNA) where: Base-Base interactions energy: -227.293 where: short stacking energy: -95.176 Base-Backbone interact. energy: -0.124 local terms energy: -114.160007 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -368.308487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.308487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.308487 (E_RNA) where: Base-Base interactions energy: -260.953 where: short stacking energy: -103.916 Base-Backbone interact. energy: 1.217 local terms energy: -108.573027 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -24.588 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: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -260.632227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.632227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.632227 (E_RNA) where: Base-Base interactions energy: -163.876 where: short stacking energy: -72.057 Base-Backbone interact. energy: -1.726 local terms energy: -95.029850 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -12.046 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: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -261.461784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.461784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.461784 (E_RNA) where: Base-Base interactions energy: -177.283 where: short stacking energy: -79.785 Base-Backbone interact. energy: -0.682 local terms energy: -84.391004 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -219.524904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.524904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.524904 (E_RNA) where: Base-Base interactions energy: -129.544 where: short stacking energy: -71.741 Base-Backbone interact. energy: 4.526 local terms energy: -97.439586 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.933 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -239.625252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.625252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.625252 (E_RNA) where: Base-Base interactions energy: -148.431 where: short stacking energy: -75.250 Base-Backbone interact. energy: -0.263 local terms energy: -92.735055 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -209.982944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.982944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.982944 (E_RNA) where: Base-Base interactions energy: -126.303 where: short stacking energy: -64.986 Base-Backbone interact. energy: -0.380 local terms energy: -88.184445 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -11.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.884 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -125.489762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.489762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.489762 (E_RNA) where: Base-Base interactions energy: -38.617 where: short stacking energy: -36.960 Base-Backbone interact. energy: -0.170 local terms energy: -86.702271 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: 0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -108.908525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.908525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.908525 (E_RNA) where: Base-Base interactions energy: -48.022 where: short stacking energy: -27.276 Base-Backbone interact. energy: -1.212 local terms energy: -60.457650 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: 1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -419.750049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.750049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.750049 (E_RNA) where: Base-Base interactions energy: -295.373 where: short stacking energy: -113.364 Base-Backbone interact. energy: -0.128 local terms energy: -124.249317 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -349.643636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.643636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.643636 (E_RNA) where: Base-Base interactions energy: -244.668 where: short stacking energy: -94.005 Base-Backbone interact. energy: -0.326 local terms energy: -104.986422 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -353.851101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.851101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.851101 (E_RNA) where: Base-Base interactions energy: -243.562 where: short stacking energy: -99.580 Base-Backbone interact. energy: -1.109 local terms energy: -109.180254 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -298.071208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.071208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.071208 (E_RNA) where: Base-Base interactions energy: -187.800 where: short stacking energy: -83.508 Base-Backbone interact. energy: -1.080 local terms energy: -109.235963 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -285.494138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.494138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.494138 (E_RNA) where: Base-Base interactions energy: -180.264 where: short stacking energy: -89.627 Base-Backbone interact. energy: -0.643 local terms energy: -104.587150 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -17.042 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: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -243.527340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.527340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.527340 (E_RNA) where: Base-Base interactions energy: -147.535 where: short stacking energy: -69.785 Base-Backbone interact. energy: -0.197 local terms energy: -95.795282 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -218.875132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.875132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.875132 (E_RNA) where: Base-Base interactions energy: -128.308 where: short stacking energy: -55.828 Base-Backbone interact. energy: 2.714 local terms energy: -95.149427 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -17.524 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: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -188.203180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.203180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.203180 (E_RNA) where: Base-Base interactions energy: -97.354 where: short stacking energy: -50.570 Base-Backbone interact. energy: -0.573 local terms energy: -90.276101 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -128.893105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.893105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.893105 (E_RNA) where: Base-Base interactions energy: -52.692 where: short stacking energy: -46.350 Base-Backbone interact. energy: -0.087 local terms energy: -76.505427 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -116.175438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.175438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.175438 (E_RNA) where: Base-Base interactions energy: -42.504 where: short stacking energy: -31.061 Base-Backbone interact. energy: 1.184 local terms energy: -74.854710 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: 2.431 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: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -417.366527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.366527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.366527 (E_RNA) where: Base-Base interactions energy: -290.733 where: short stacking energy: -114.353 Base-Backbone interact. energy: -0.797 local terms energy: -125.837454 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -363.187670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.187670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.187670 (E_RNA) where: Base-Base interactions energy: -243.794 where: short stacking energy: -102.148 Base-Backbone interact. energy: -0.948 local terms energy: -118.445306 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -353.749405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.749405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.749405 (E_RNA) where: Base-Base interactions energy: -240.667 where: short stacking energy: -108.373 Base-Backbone interact. energy: -0.254 local terms energy: -112.828535 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -28.796 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: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -279.345911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.345911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.345911 (E_RNA) where: Base-Base interactions energy: -183.680 where: short stacking energy: -91.796 Base-Backbone interact. energy: -0.307 local terms energy: -95.359766 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -258.799404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.799404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.799404 (E_RNA) where: Base-Base interactions energy: -163.451 where: short stacking energy: -67.229 Base-Backbone interact. energy: -0.256 local terms energy: -97.609919 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -9.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -258.309585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.309585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.309585 (E_RNA) where: Base-Base interactions energy: -160.398 where: short stacking energy: -67.817 Base-Backbone interact. energy: -1.621 local terms energy: -96.330778 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -209.465149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.465149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.465149 (E_RNA) where: Base-Base interactions energy: -130.790 where: short stacking energy: -59.227 Base-Backbone interact. energy: -1.055 local terms energy: -77.619880 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -2.999 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: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -186.209302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.209302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.209302 (E_RNA) where: Base-Base interactions energy: -107.286 where: short stacking energy: -52.939 Base-Backbone interact. energy: 0.038 local terms energy: -78.961363 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -5.611 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: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -163.482275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.482275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.482275 (E_RNA) where: Base-Base interactions energy: -95.191 where: short stacking energy: -40.457 Base-Backbone interact. energy: -1.133 local terms energy: -67.157906 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: 4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -127.270579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.270579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.270579 (E_RNA) where: Base-Base interactions energy: -45.724 where: short stacking energy: -43.626 Base-Backbone interact. energy: -0.629 local terms energy: -81.039905 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -413.984934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.984934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.984934 (E_RNA) where: Base-Base interactions energy: -288.898 where: short stacking energy: -105.807 Base-Backbone interact. energy: -0.253 local terms energy: -124.834698 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -350.681020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.681020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.681020 (E_RNA) where: Base-Base interactions energy: -236.630 where: short stacking energy: -97.501 Base-Backbone interact. energy: -0.096 local terms energy: -113.955262 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -343.527095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.527095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.527095 (E_RNA) where: Base-Base interactions energy: -242.132 where: short stacking energy: -90.965 Base-Backbone interact. energy: -0.452 local terms energy: -100.942808 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -21.780 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: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -271.911691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.911691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.911691 (E_RNA) where: Base-Base interactions energy: -171.468 where: short stacking energy: -80.888 Base-Backbone interact. energy: -0.077 local terms energy: -100.366146 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -267.706531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.706531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.706531 (E_RNA) where: Base-Base interactions energy: -164.939 where: short stacking energy: -71.907 Base-Backbone interact. energy: -0.522 local terms energy: -102.245439 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -265.471782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.471782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.471782 (E_RNA) where: Base-Base interactions energy: -171.216 where: short stacking energy: -82.609 Base-Backbone interact. energy: 0.818 local terms energy: -95.716320 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -16.740 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: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -215.597490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.597490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.597490 (E_RNA) where: Base-Base interactions energy: -127.763 where: short stacking energy: -69.103 Base-Backbone interact. energy: -0.462 local terms energy: -87.371942 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -203.632929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.632929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.632929 (E_RNA) where: Base-Base interactions energy: -112.673 where: short stacking energy: -59.376 Base-Backbone interact. energy: -0.403 local terms energy: -90.556416 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -5.384 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: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -126.055727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.055727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.055727 (E_RNA) where: Base-Base interactions energy: -54.475 where: short stacking energy: -38.691 Base-Backbone interact. energy: 1.668 local terms energy: -74.110245 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -9.714 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: 1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -118.609498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.609498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.609498 (E_RNA) where: Base-Base interactions energy: -42.620 where: short stacking energy: -22.058 Base-Backbone interact. energy: -0.348 local terms energy: -75.641706 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: 7.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -407.168305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.168305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.168305 (E_RNA) where: Base-Base interactions energy: -282.904 where: short stacking energy: -106.147 Base-Backbone interact. energy: -0.169 local terms energy: -124.095111 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -16.054 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: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -372.556339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.556339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.556339 (E_RNA) where: Base-Base interactions energy: -254.069 where: short stacking energy: -110.966 Base-Backbone interact. energy: 0.258 local terms energy: -118.745491 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -28.387 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: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -367.036502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.036502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.036502 (E_RNA) where: Base-Base interactions energy: -250.503 where: short stacking energy: -112.067 Base-Backbone interact. energy: 0.613 local terms energy: -117.146296 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -256.462702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.462702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.462702 (E_RNA) where: Base-Base interactions energy: -161.530 where: short stacking energy: -83.248 Base-Backbone interact. energy: 0.270 local terms energy: -95.202544 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -244.684199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.684199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.684199 (E_RNA) where: Base-Base interactions energy: -140.228 where: short stacking energy: -64.235 Base-Backbone interact. energy: 0.448 local terms energy: -104.903962 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -12.071 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: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -244.726636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.726636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.726636 (E_RNA) where: Base-Base interactions energy: -157.228 where: short stacking energy: -70.619 Base-Backbone interact. energy: -0.403 local terms energy: -87.096105 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -12.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -204.092069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.092069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.092069 (E_RNA) where: Base-Base interactions energy: -115.832 where: short stacking energy: -66.942 Base-Backbone interact. energy: -0.062 local terms energy: -88.197862 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -14.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -188.422453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.422453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.422453 (E_RNA) where: Base-Base interactions energy: -87.495 where: short stacking energy: -43.008 Base-Backbone interact. energy: -0.387 local terms energy: -100.539889 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -110.026064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.026064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.026064 (E_RNA) where: Base-Base interactions energy: -39.476 where: short stacking energy: -38.434 Base-Backbone interact. energy: -0.392 local terms energy: -70.158033 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -2.350 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: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -123.006656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.006656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.006656 (E_RNA) where: Base-Base interactions energy: -54.723 where: short stacking energy: -37.038 Base-Backbone interact. energy: -1.618 local terms energy: -66.665419 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -4.189 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: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -410.831153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.831153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.831153 (E_RNA) where: Base-Base interactions energy: -293.481 where: short stacking energy: -118.279 Base-Backbone interact. energy: 1.258 local terms energy: -118.608217 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -369.635242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.635242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.635242 (E_RNA) where: Base-Base interactions energy: -255.012 where: short stacking energy: -111.936 Base-Backbone interact. energy: -0.327 local terms energy: -114.295701 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -28.448 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: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -360.761466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.761466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.761466 (E_RNA) where: Base-Base interactions energy: -250.610 where: short stacking energy: -107.933 Base-Backbone interact. energy: 1.315 local terms energy: -111.466918 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -262.203717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.203717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.203717 (E_RNA) where: Base-Base interactions energy: -160.656 where: short stacking energy: -74.344 Base-Backbone interact. energy: -0.004 local terms energy: -101.543309 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -16.607 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: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -277.323758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.323758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.323758 (E_RNA) where: Base-Base interactions energy: -168.551 where: short stacking energy: -65.692 Base-Backbone interact. energy: -0.298 local terms energy: -108.474454 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -253.812515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.812515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.812515 (E_RNA) where: Base-Base interactions energy: -147.619 where: short stacking energy: -68.252 Base-Backbone interact. energy: 0.185 local terms energy: -108.890645 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -16.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -204.546721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.546721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.546721 (E_RNA) where: Base-Base interactions energy: -119.432 where: short stacking energy: -56.028 Base-Backbone interact. energy: -0.880 local terms energy: -85.746722 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -9.997 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: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -215.459054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.459054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.459054 (E_RNA) where: Base-Base interactions energy: -138.453 where: short stacking energy: -63.323 Base-Backbone interact. energy: -0.235 local terms energy: -77.589819 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -12.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -119.158905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.158905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.158905 (E_RNA) where: Base-Base interactions energy: -49.873 where: short stacking energy: -49.873 Base-Backbone interact. energy: -0.270 local terms energy: -69.015308 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -3.567 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: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -113.848838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.848838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.848838 (E_RNA) where: Base-Base interactions energy: -44.349 where: short stacking energy: -44.349 Base-Backbone interact. energy: 1.302 local terms energy: -70.801449 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -2.192 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: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -379.263036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.263036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.263036 (E_RNA) where: Base-Base interactions energy: -259.744 where: short stacking energy: -111.658 Base-Backbone interact. energy: 2.522 local terms energy: -122.041812 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -409.077299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.077299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.077299 (E_RNA) where: Base-Base interactions energy: -288.607 where: short stacking energy: -108.043 Base-Backbone interact. energy: -0.394 local terms energy: -120.525407 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -354.439749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.439749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.439749 (E_RNA) where: Base-Base interactions energy: -252.899 where: short stacking energy: -108.297 Base-Backbone interact. energy: -0.111 local terms energy: -101.430311 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -282.563275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.563275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.563275 (E_RNA) where: Base-Base interactions energy: -179.164 where: short stacking energy: -86.250 Base-Backbone interact. energy: -0.705 local terms energy: -103.588758 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -287.560203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.560203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.560203 (E_RNA) where: Base-Base interactions energy: -180.091 where: short stacking energy: -91.388 Base-Backbone interact. energy: -0.118 local terms energy: -108.879066 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -242.965150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.965150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.965150 (E_RNA) where: Base-Base interactions energy: -144.508 where: short stacking energy: -70.747 Base-Backbone interact. energy: 0.267 local terms energy: -99.240436 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -229.875821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.875821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.875821 (E_RNA) where: Base-Base interactions energy: -143.862 where: short stacking energy: -62.886 Base-Backbone interact. energy: 0.223 local terms energy: -86.237244 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -11.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -208.652035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.652035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.652035 (E_RNA) where: Base-Base interactions energy: -127.667 where: short stacking energy: -70.249 Base-Backbone interact. energy: -0.285 local terms energy: -80.700103 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -11.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -125.922637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.922637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.922637 (E_RNA) where: Base-Base interactions energy: -52.967 where: short stacking energy: -26.116 Base-Backbone interact. energy: -0.435 local terms energy: -72.639929 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -11.220 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: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -131.351700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.351700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.351700 (E_RNA) where: Base-Base interactions energy: -70.101 where: short stacking energy: -44.414 Base-Backbone interact. energy: 2.802 local terms energy: -64.052423 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -0.734 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: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -377.134956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.134956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.134956 (E_RNA) where: Base-Base interactions energy: -259.780 where: short stacking energy: -102.511 Base-Backbone interact. energy: -0.312 local terms energy: -117.042190 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -18.221 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: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -392.981264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.981264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.981264 (E_RNA) where: Base-Base interactions energy: -281.022 where: short stacking energy: -108.351 Base-Backbone interact. energy: -0.989 local terms energy: -110.970112 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -26.733 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: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -346.454817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.454817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.454817 (E_RNA) where: Base-Base interactions energy: -242.952 where: short stacking energy: -100.003 Base-Backbone interact. energy: -0.528 local terms energy: -102.974015 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -21.510 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: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -290.740234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.740234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.740234 (E_RNA) where: Base-Base interactions energy: -179.805 where: short stacking energy: -93.690 Base-Backbone interact. energy: -0.174 local terms energy: -110.761241 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -15.001 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: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -268.530846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.530846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.530846 (E_RNA) where: Base-Base interactions energy: -168.634 where: short stacking energy: -84.757 Base-Backbone interact. energy: -0.224 local terms energy: -100.008780 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -241.489294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.489294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.489294 (E_RNA) where: Base-Base interactions energy: -143.170 where: short stacking energy: -72.768 Base-Backbone interact. energy: -0.172 local terms energy: -98.148139 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -238.214186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.214186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.214186 (E_RNA) where: Base-Base interactions energy: -143.472 where: short stacking energy: -70.381 Base-Backbone interact. energy: -0.616 local terms energy: -94.125819 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -11.499 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: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -188.628807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.628807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.628807 (E_RNA) where: Base-Base interactions energy: -109.410 where: short stacking energy: -68.127 Base-Backbone interact. energy: 2.813 local terms energy: -82.032645 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -11.914 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: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -102.955898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.955898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.955898 (E_RNA) where: Base-Base interactions energy: -35.448 where: short stacking energy: -29.508 Base-Backbone interact. energy: -0.237 local terms energy: -67.866763 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: 6.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -108.256789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.256789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.256789 (E_RNA) where: Base-Base interactions energy: -39.217 where: short stacking energy: -39.217 Base-Backbone interact. energy: -0.284 local terms energy: -68.755733 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -393.089018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.089018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.089018 (E_RNA) where: Base-Base interactions energy: -275.312 where: short stacking energy: -111.066 Base-Backbone interact. energy: 0.295 local terms energy: -118.071762 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -15.458 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -368.513285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.513285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.513285 (E_RNA) where: Base-Base interactions energy: -257.156 where: short stacking energy: -101.222 Base-Backbone interact. energy: -0.791 local terms energy: -110.566532 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -350.823132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.823132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.823132 (E_RNA) where: Base-Base interactions energy: -237.383 where: short stacking energy: -100.498 Base-Backbone interact. energy: -0.384 local terms energy: -113.055619 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -282.945894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.945894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.945894 (E_RNA) where: Base-Base interactions energy: -184.602 where: short stacking energy: -92.305 Base-Backbone interact. energy: -1.523 local terms energy: -96.820795 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -265.025070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.025070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.025070 (E_RNA) where: Base-Base interactions energy: -172.886 where: short stacking energy: -83.196 Base-Backbone interact. energy: -0.334 local terms energy: -92.349606 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -10.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -229.046937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.046937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.046937 (E_RNA) where: Base-Base interactions energy: -140.320 where: short stacking energy: -67.621 Base-Backbone interact. energy: -0.268 local terms energy: -88.529867 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -226.558948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.558948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.558948 (E_RNA) where: Base-Base interactions energy: -137.285 where: short stacking energy: -56.509 Base-Backbone interact. energy: -1.023 local terms energy: -89.979590 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -179.284889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.284889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.284889 (E_RNA) where: Base-Base interactions energy: -111.199 where: short stacking energy: -43.138 Base-Backbone interact. energy: -0.782 local terms energy: -67.304554 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -119.919162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.919162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.919162 (E_RNA) where: Base-Base interactions energy: -43.107 where: short stacking energy: -24.570 Base-Backbone interact. energy: 0.306 local terms energy: -78.954456 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: 5.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -133.039793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.039793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.039793 (E_RNA) where: Base-Base interactions energy: -58.710 where: short stacking energy: -51.370 Base-Backbone interact. energy: -0.170 local terms energy: -74.159781 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -402.512410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.512410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.512410 (E_RNA) where: Base-Base interactions energy: -275.623 where: short stacking energy: -112.200 Base-Backbone interact. energy: -1.337 local terms energy: -126.327947 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -373.538364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.538364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.538364 (E_RNA) where: Base-Base interactions energy: -264.259 where: short stacking energy: -101.406 Base-Backbone interact. energy: -0.608 local terms energy: -108.824569 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -24.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -360.835563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.835563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.835563 (E_RNA) where: Base-Base interactions energy: -245.527 where: short stacking energy: -110.049 Base-Backbone interact. energy: -0.002 local terms energy: -115.891124 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -296.810486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.810486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.810486 (E_RNA) where: Base-Base interactions energy: -201.251 where: short stacking energy: -102.438 Base-Backbone interact. energy: -1.837 local terms energy: -93.723134 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -251.269933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.269933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.269933 (E_RNA) where: Base-Base interactions energy: -154.969 where: short stacking energy: -73.305 Base-Backbone interact. energy: 0.576 local terms energy: -96.877016 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -7.886 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: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -241.045307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.045307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.045307 (E_RNA) where: Base-Base interactions energy: -148.528 where: short stacking energy: -67.349 Base-Backbone interact. energy: -1.874 local terms energy: -90.643257 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -9.238 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: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -218.170757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.170757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.170757 (E_RNA) where: Base-Base interactions energy: -127.163 where: short stacking energy: -61.240 Base-Backbone interact. energy: -0.828 local terms energy: -90.179032 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -11.182 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: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -190.683514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.683514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.683514 (E_RNA) where: Base-Base interactions energy: -101.780 where: short stacking energy: -61.273 Base-Backbone interact. energy: 1.860 local terms energy: -92.243791 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -10.126 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: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -111.393273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.393273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.393273 (E_RNA) where: Base-Base interactions energy: -42.162 where: short stacking energy: -41.050 Base-Backbone interact. energy: -0.287 local terms energy: -69.298481 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: 3.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -123.180012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.180012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.180012 (E_RNA) where: Base-Base interactions energy: -52.529 where: short stacking energy: -35.278 Base-Backbone interact. energy: -0.015 local terms energy: -70.635467 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: 4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -383.667178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.667178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.667178 (E_RNA) where: Base-Base interactions energy: -258.628 where: short stacking energy: -106.473 Base-Backbone interact. energy: -1.554 local terms energy: -123.485003 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -392.477281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.477281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.477281 (E_RNA) where: Base-Base interactions energy: -277.075 where: short stacking energy: -101.405 Base-Backbone interact. energy: 0.066 local terms energy: -115.467918 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -27.187 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: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -353.532659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.532659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.532659 (E_RNA) where: Base-Base interactions energy: -237.211 where: short stacking energy: -104.681 Base-Backbone interact. energy: -0.140 local terms energy: -116.181053 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -318.740968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.740968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.740968 (E_RNA) where: Base-Base interactions energy: -208.336 where: short stacking energy: -82.580 Base-Backbone interact. energy: -1.825 local terms energy: -108.579642 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -13.531 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: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -260.400304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.400304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.400304 (E_RNA) where: Base-Base interactions energy: -154.547 where: short stacking energy: -82.965 Base-Backbone interact. energy: -1.042 local terms energy: -104.811343 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -17.091 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: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -246.176392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.176392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.176392 (E_RNA) where: Base-Base interactions energy: -167.631 where: short stacking energy: -76.307 Base-Backbone interact. energy: 1.545 local terms energy: -82.249711 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -193.850996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.850996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.850996 (E_RNA) where: Base-Base interactions energy: -103.800 where: short stacking energy: -52.787 Base-Backbone interact. energy: -0.496 local terms energy: -89.554683 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -7.410 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: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -186.522136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.522136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.522136 (E_RNA) where: Base-Base interactions energy: -103.980 where: short stacking energy: -54.844 Base-Backbone interact. energy: 0.493 local terms energy: -84.818401 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -11.258 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: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -116.094468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.094468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.094468 (E_RNA) where: Base-Base interactions energy: -45.945 where: short stacking energy: -41.920 Base-Backbone interact. energy: -0.811 local terms energy: -69.337620 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -127.407810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.407810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.407810 (E_RNA) where: Base-Base interactions energy: -49.425 where: short stacking energy: -36.201 Base-Backbone interact. energy: -0.163 local terms energy: -79.431944 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -390.873897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.873897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.873897 (E_RNA) where: Base-Base interactions energy: -271.749 where: short stacking energy: -121.702 Base-Backbone interact. energy: -0.267 local terms energy: -120.314532 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -395.763174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.763174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.763174 (E_RNA) where: Base-Base interactions energy: -277.750 where: short stacking energy: -109.581 Base-Backbone interact. energy: -0.388 local terms energy: -119.517644 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -356.968285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.968285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.968285 (E_RNA) where: Base-Base interactions energy: -245.703 where: short stacking energy: -104.996 Base-Backbone interact. energy: -0.467 local terms energy: -110.798565 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -277.616584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.616584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.616584 (E_RNA) where: Base-Base interactions energy: -182.399 where: short stacking energy: -88.522 Base-Backbone interact. energy: 2.947 local terms energy: -98.164441 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -308.518617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.518617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.518617 (E_RNA) where: Base-Base interactions energy: -210.738 where: short stacking energy: -77.885 Base-Backbone interact. energy: 1.263 local terms energy: -99.043150 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -15.061 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: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -229.232496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.232496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.232496 (E_RNA) where: Base-Base interactions energy: -131.853 where: short stacking energy: -67.269 Base-Backbone interact. energy: -0.355 local terms energy: -97.024669 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -11.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -228.128730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.128730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.128730 (E_RNA) where: Base-Base interactions energy: -145.689 where: short stacking energy: -57.165 Base-Backbone interact. energy: -0.308 local terms energy: -82.131200 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -182.236196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.236196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.236196 (E_RNA) where: Base-Base interactions energy: -92.142 where: short stacking energy: -47.562 Base-Backbone interact. energy: -0.169 local terms energy: -89.924513 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -127.474979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.474979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.474979 (E_RNA) where: Base-Base interactions energy: -55.870 where: short stacking energy: -32.122 Base-Backbone interact. energy: 0.105 local terms energy: -71.710446 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -3.207 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: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -115.009676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.009676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.009676 (E_RNA) where: Base-Base interactions energy: -41.018 where: short stacking energy: -41.018 Base-Backbone interact. energy: 1.734 local terms energy: -75.725260 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -0.061 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: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -416.569826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.569826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.569826 (E_RNA) where: Base-Base interactions energy: -291.900 where: short stacking energy: -119.905 Base-Backbone interact. energy: 1.536 local terms energy: -127.256935 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -389.630896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.630896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.630896 (E_RNA) where: Base-Base interactions energy: -265.629 where: short stacking energy: -100.762 Base-Backbone interact. energy: -0.283 local terms energy: -123.719399 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -351.666581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.666581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.666581 (E_RNA) where: Base-Base interactions energy: -236.885 where: short stacking energy: -95.035 Base-Backbone interact. energy: -0.063 local terms energy: -114.718760 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -259.385792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.385792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.385792 (E_RNA) where: Base-Base interactions energy: -154.405 where: short stacking energy: -76.656 Base-Backbone interact. energy: -0.543 local terms energy: -104.437786 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -295.408046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.408046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.408046 (E_RNA) where: Base-Base interactions energy: -202.761 where: short stacking energy: -84.559 Base-Backbone interact. energy: -0.662 local terms energy: -91.985069 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -209.143955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.143955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.143955 (E_RNA) where: Base-Base interactions energy: -115.254 where: short stacking energy: -59.000 Base-Backbone interact. energy: 0.427 local terms energy: -94.317216 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -255.787492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.787492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.787492 (E_RNA) where: Base-Base interactions energy: -154.949 where: short stacking energy: -69.683 Base-Backbone interact. energy: -0.116 local terms energy: -100.723099 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -189.272515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.272515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.272515 (E_RNA) where: Base-Base interactions energy: -109.387 where: short stacking energy: -63.184 Base-Backbone interact. energy: 1.036 local terms energy: -80.921636 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -6.043 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: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -123.599278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.599278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.599278 (E_RNA) where: Base-Base interactions energy: -41.543 where: short stacking energy: -41.543 Base-Backbone interact. energy: -0.107 local terms energy: -81.948948 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -10.936 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: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -128.434150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.434150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.434150 (E_RNA) where: Base-Base interactions energy: -48.764 where: short stacking energy: -38.210 Base-Backbone interact. energy: -0.702 local terms energy: -79.962328 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -1.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -417.568889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.568889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.568889 (E_RNA) where: Base-Base interactions energy: -296.710 where: short stacking energy: -123.274 Base-Backbone interact. energy: -0.066 local terms energy: -120.793000 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -14.266 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: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -364.460626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.460626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.460626 (E_RNA) where: Base-Base interactions energy: -243.170 where: short stacking energy: -103.535 Base-Backbone interact. energy: -0.406 local terms energy: -120.885315 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -367.771284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.771284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.771284 (E_RNA) where: Base-Base interactions energy: -257.290 where: short stacking energy: -103.276 Base-Backbone interact. energy: 0.439 local terms energy: -112.413548 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -295.403526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.403526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.403526 (E_RNA) where: Base-Base interactions energy: -190.722 where: short stacking energy: -81.095 Base-Backbone interact. energy: -1.555 local terms energy: -103.126103 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -18.726 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: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -260.627033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.627033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.627033 (E_RNA) where: Base-Base interactions energy: -155.779 where: short stacking energy: -70.864 Base-Backbone interact. energy: -0.235 local terms energy: -105.081916 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -243.340960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.340960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.340960 (E_RNA) where: Base-Base interactions energy: -148.729 where: short stacking energy: -73.702 Base-Backbone interact. energy: -0.133 local terms energy: -94.478375 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -16.332 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: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -198.577544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.577544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.577544 (E_RNA) where: Base-Base interactions energy: -102.534 where: short stacking energy: -56.098 Base-Backbone interact. energy: -0.607 local terms energy: -95.585543 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -15.981 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: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -184.782515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.782515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.782515 (E_RNA) where: Base-Base interactions energy: -110.457 where: short stacking energy: -61.685 Base-Backbone interact. energy: -0.426 local terms energy: -73.899117 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -5.305 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: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -151.839446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.839446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.839446 (E_RNA) where: Base-Base interactions energy: -69.225 where: short stacking energy: -45.594 Base-Backbone interact. energy: 0.797 local terms energy: -84.325837 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -6.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -105.496881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.496881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.496881 (E_RNA) where: Base-Base interactions energy: -31.905 where: short stacking energy: -23.807 Base-Backbone interact. energy: -0.862 local terms energy: -72.730159 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -9.937 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: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -408.746275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.746275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.746275 (E_RNA) where: Base-Base interactions energy: -286.576 where: short stacking energy: -118.013 Base-Backbone interact. energy: -0.199 local terms energy: -121.971770 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -374.448108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.448108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.448108 (E_RNA) where: Base-Base interactions energy: -259.624 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.300 local terms energy: -114.524107 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -358.184928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.184928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.184928 (E_RNA) where: Base-Base interactions energy: -241.886 where: short stacking energy: -103.590 Base-Backbone interact. energy: -1.001 local terms energy: -115.298613 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -19.273 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: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -313.090778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.090778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.090778 (E_RNA) where: Base-Base interactions energy: -201.950 where: short stacking energy: -86.246 Base-Backbone interact. energy: -0.610 local terms energy: -110.530234 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -14.450 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: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -236.726908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.726908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.726908 (E_RNA) where: Base-Base interactions energy: -129.508 where: short stacking energy: -57.783 Base-Backbone interact. energy: -0.292 local terms energy: -106.927076 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -242.073370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.073370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.073370 (E_RNA) where: Base-Base interactions energy: -145.812 where: short stacking energy: -64.199 Base-Backbone interact. energy: -0.514 local terms energy: -95.747507 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -11.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -203.370342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.370342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.370342 (E_RNA) where: Base-Base interactions energy: -120.852 where: short stacking energy: -59.687 Base-Backbone interact. energy: -0.760 local terms energy: -81.757558 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -10.652 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: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -197.833915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.833915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.833915 (E_RNA) where: Base-Base interactions energy: -113.096 where: short stacking energy: -64.279 Base-Backbone interact. energy: -0.055 local terms energy: -84.683243 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -10.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -110.907672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.907672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.907672 (E_RNA) where: Base-Base interactions energy: -42.910 where: short stacking energy: -39.069 Base-Backbone interact. energy: 0.759 local terms energy: -70.381845 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: 0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -113.749525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.749525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.749525 (E_RNA) where: Base-Base interactions energy: -46.695 where: short stacking energy: -24.012 Base-Backbone interact. energy: 0.609 local terms energy: -67.663945 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: 4.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -408.509670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.509670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.509670 (E_RNA) where: Base-Base interactions energy: -285.781 where: short stacking energy: -119.813 Base-Backbone interact. energy: 0.009 local terms energy: -122.737685 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -369.091670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.091670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.091670 (E_RNA) where: Base-Base interactions energy: -249.550 where: short stacking energy: -101.160 Base-Backbone interact. energy: -0.524 local terms energy: -119.018007 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -371.893959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.893959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.893959 (E_RNA) where: Base-Base interactions energy: -254.907 where: short stacking energy: -106.537 Base-Backbone interact. energy: -0.365 local terms energy: -116.741538 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -307.011985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.011985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.011985 (E_RNA) where: Base-Base interactions energy: -212.422 where: short stacking energy: -88.695 Base-Backbone interact. energy: -0.682 local terms energy: -93.908488 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -256.387489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.387489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.387489 (E_RNA) where: Base-Base interactions energy: -169.480 where: short stacking energy: -85.064 Base-Backbone interact. energy: -0.582 local terms energy: -86.325166 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -268.271427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.271427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.271427 (E_RNA) where: Base-Base interactions energy: -177.746 where: short stacking energy: -86.776 Base-Backbone interact. energy: -0.440 local terms energy: -90.085875 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -12.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -207.829159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.829159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.829159 (E_RNA) where: Base-Base interactions energy: -113.611 where: short stacking energy: -66.632 Base-Backbone interact. energy: -0.029 local terms energy: -94.189428 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -8.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -158.715710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.715710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.715710 (E_RNA) where: Base-Base interactions energy: -86.746 where: short stacking energy: -48.321 Base-Backbone interact. energy: 0.362 local terms energy: -72.332272 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -184.008320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.008320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.008320 (E_RNA) where: Base-Base interactions energy: -104.111 where: short stacking energy: -49.505 Base-Backbone interact. energy: 0.834 local terms energy: -80.731256 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -7.886 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: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -126.685717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.685717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.685717 (E_RNA) where: Base-Base interactions energy: -46.278 where: short stacking energy: -46.278 Base-Backbone interact. energy: 1.551 local terms energy: -82.182968 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -406.996567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.996567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.996567 (E_RNA) where: Base-Base interactions energy: -288.077 where: short stacking energy: -113.262 Base-Backbone interact. energy: -0.889 local terms energy: -118.030539 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -367.914576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.914576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.914576 (E_RNA) where: Base-Base interactions energy: -249.379 where: short stacking energy: -103.721 Base-Backbone interact. energy: -1.219 local terms energy: -117.316314 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -355.156827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.156827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.156827 (E_RNA) where: Base-Base interactions energy: -245.262 where: short stacking energy: -101.873 Base-Backbone interact. energy: 0.266 local terms energy: -110.456690 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -333.001884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.001884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.001884 (E_RNA) where: Base-Base interactions energy: -224.102 where: short stacking energy: -96.250 Base-Backbone interact. energy: -0.325 local terms energy: -108.574525 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -22.750 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -250.205782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.205782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.205782 (E_RNA) where: Base-Base interactions energy: -152.574 where: short stacking energy: -82.622 Base-Backbone interact. energy: -0.366 local terms energy: -97.265721 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -251.379479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.379479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.379479 (E_RNA) where: Base-Base interactions energy: -146.268 where: short stacking energy: -66.611 Base-Backbone interact. energy: -0.261 local terms energy: -104.850215 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -197.395538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.395538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.395538 (E_RNA) where: Base-Base interactions energy: -117.027 where: short stacking energy: -61.827 Base-Backbone interact. energy: 0.048 local terms energy: -80.416111 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -8.709 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: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -135.396312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.396312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.396312 (E_RNA) where: Base-Base interactions energy: -58.173 where: short stacking energy: -48.221 Base-Backbone interact. energy: 2.020 local terms energy: -79.472521 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -125.606879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.606879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.606879 (E_RNA) where: Base-Base interactions energy: -54.198 where: short stacking energy: -35.052 Base-Backbone interact. energy: -0.401 local terms energy: -71.008374 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -7.525 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: 180 Temperature: 1.350000 Total energy: -180.982998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.982998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.982998 (E_RNA) where: Base-Base interactions energy: -95.947 where: short stacking energy: -46.221 Base-Backbone interact. energy: -0.033 local terms energy: -85.033796 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -7.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -395.031467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.031467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.031467 (E_RNA) where: Base-Base interactions energy: -275.403 where: short stacking energy: -108.104 Base-Backbone interact. energy: -0.052 local terms energy: -119.576704 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -30.497 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: 181 Temperature: 0.950000 Total energy: -368.519926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.519926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.519926 (E_RNA) where: Base-Base interactions energy: -254.844 where: short stacking energy: -107.294 Base-Backbone interact. energy: -0.339 local terms energy: -113.336788 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -363.733627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.733627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.733627 (E_RNA) where: Base-Base interactions energy: -249.918 where: short stacking energy: -96.631 Base-Backbone interact. energy: -0.382 local terms energy: -113.433854 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -333.491333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.491333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.491333 (E_RNA) where: Base-Base interactions energy: -222.208 where: short stacking energy: -98.107 Base-Backbone interact. energy: -0.263 local terms energy: -111.020711 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -25.878 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: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -275.263504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.263504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.263504 (E_RNA) where: Base-Base interactions energy: -168.983 where: short stacking energy: -85.560 Base-Backbone interact. energy: -0.232 local terms energy: -106.049254 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -15.732 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: 181 Temperature: 1.150000 Total energy: -250.939615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.939615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.939615 (E_RNA) where: Base-Base interactions energy: -155.299 where: short stacking energy: -79.725 Base-Backbone interact. energy: 2.838 local terms energy: -100.768778 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -195.343875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.343875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.343875 (E_RNA) where: Base-Base interactions energy: -118.184 where: short stacking energy: -60.427 Base-Backbone interact. energy: 0.951 local terms energy: -78.110090 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -1.532 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: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -145.886558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.886558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.886558 (E_RNA) where: Base-Base interactions energy: -75.747 where: short stacking energy: -48.580 Base-Backbone interact. energy: -0.360 local terms energy: -70.230737 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -142.011874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.011874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.011874 (E_RNA) where: Base-Base interactions energy: -68.817 where: short stacking energy: -37.794 Base-Backbone interact. energy: -0.244 local terms energy: -73.645667 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -169.201456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.201456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.201456 (E_RNA) where: Base-Base interactions energy: -95.026 where: short stacking energy: -47.852 Base-Backbone interact. energy: -0.299 local terms energy: -73.876811 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: 1.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -396.349035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.349035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.349035 (E_RNA) where: Base-Base interactions energy: -279.837 where: short stacking energy: -109.581 Base-Backbone interact. energy: -0.188 local terms energy: -116.323455 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -376.126704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.126704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.126704 (E_RNA) where: Base-Base interactions energy: -255.293 where: short stacking energy: -111.799 Base-Backbone interact. energy: -0.773 local terms energy: -120.060875 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -30.119 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: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -387.968360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.968360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.968360 (E_RNA) where: Base-Base interactions energy: -271.409 where: short stacking energy: -108.948 Base-Backbone interact. energy: -1.296 local terms energy: -115.263408 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -331.389875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.389875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.389875 (E_RNA) where: Base-Base interactions energy: -225.755 where: short stacking energy: -101.677 Base-Backbone interact. energy: -0.260 local terms energy: -105.952096 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -255.839521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.839521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.839521 (E_RNA) where: Base-Base interactions energy: -164.232 where: short stacking energy: -74.976 Base-Backbone interact. energy: -0.029 local terms energy: -93.629156 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -15.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -253.697717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.697717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.697717 (E_RNA) where: Base-Base interactions energy: -169.280 where: short stacking energy: -75.208 Base-Backbone interact. energy: -0.448 local terms energy: -83.969781 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -233.739427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.739427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.739427 (E_RNA) where: Base-Base interactions energy: -140.303 where: short stacking energy: -55.746 Base-Backbone interact. energy: -0.610 local terms energy: -93.122388 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -10.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -140.371979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.371979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.371979 (E_RNA) where: Base-Base interactions energy: -59.177 where: short stacking energy: -46.398 Base-Backbone interact. energy: -0.072 local terms energy: -81.122707 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -4.423 tors. eta vs tors. theta energy: -3.034 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: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -190.188249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.188249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.188249 (E_RNA) where: Base-Base interactions energy: -114.666 where: short stacking energy: -52.631 Base-Backbone interact. energy: -0.441 local terms energy: -75.081602 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -95.779212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.779212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.779212 (E_RNA) where: Base-Base interactions energy: -36.851 where: short stacking energy: -30.606 Base-Backbone interact. energy: -1.154 local terms energy: -57.774263 where: bonds (distance) C4'-P energy: -9.108 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -388.455499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.455499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.455499 (E_RNA) where: Base-Base interactions energy: -270.629 where: short stacking energy: -104.073 Base-Backbone interact. energy: -0.138 local terms energy: -117.851175 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -399.028565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.028565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.028565 (E_RNA) where: Base-Base interactions energy: -279.005 where: short stacking energy: -105.596 Base-Backbone interact. energy: -1.277 local terms energy: -118.746398 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -27.810 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: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -373.144194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.144194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.144194 (E_RNA) where: Base-Base interactions energy: -262.497 where: short stacking energy: -118.534 Base-Backbone interact. energy: -0.311 local terms energy: -110.336257 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -320.996962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.996962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.996962 (E_RNA) where: Base-Base interactions energy: -215.105 where: short stacking energy: -98.741 Base-Backbone interact. energy: -1.251 local terms energy: -104.640906 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -22.153 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: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -255.865094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.865094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.865094 (E_RNA) where: Base-Base interactions energy: -154.320 where: short stacking energy: -71.174 Base-Backbone interact. energy: 1.090 local terms energy: -103.140220 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -263.530174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.530174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.530174 (E_RNA) where: Base-Base interactions energy: -155.636 where: short stacking energy: -85.245 Base-Backbone interact. energy: -0.246 local terms energy: -107.648014 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -196.238387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.238387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.238387 (E_RNA) where: Base-Base interactions energy: -101.757 where: short stacking energy: -57.059 Base-Backbone interact. energy: -0.158 local terms energy: -94.323304 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -194.158286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.158286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.158286 (E_RNA) where: Base-Base interactions energy: -99.138 where: short stacking energy: -62.187 Base-Backbone interact. energy: -0.281 local terms energy: -94.739458 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -9.065 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: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -115.317970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.317970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.317970 (E_RNA) where: Base-Base interactions energy: -35.472 where: short stacking energy: -34.825 Base-Backbone interact. energy: -0.260 local terms energy: -79.797975 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -6.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -126.519229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.519229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.519229 (E_RNA) where: Base-Base interactions energy: -64.094 where: short stacking energy: -37.744 Base-Backbone interact. energy: -0.938 local terms energy: -61.713354 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -7.255 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: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -405.715285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.715285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.715285 (E_RNA) where: Base-Base interactions energy: -289.007 where: short stacking energy: -118.502 Base-Backbone interact. energy: -0.744 local terms energy: -115.964312 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -372.986949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.986949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.986949 (E_RNA) where: Base-Base interactions energy: -261.871 where: short stacking energy: -97.646 Base-Backbone interact. energy: -0.378 local terms energy: -110.737765 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -19.477 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: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -321.436395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.436395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.436395 (E_RNA) where: Base-Base interactions energy: -216.164 where: short stacking energy: -91.373 Base-Backbone interact. energy: -0.892 local terms energy: -104.381095 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -350.044532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.044532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.044532 (E_RNA) where: Base-Base interactions energy: -237.946 where: short stacking energy: -105.470 Base-Backbone interact. energy: -0.596 local terms energy: -111.501805 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -29.011 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: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -258.416647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.416647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.416647 (E_RNA) where: Base-Base interactions energy: -156.793 where: short stacking energy: -77.983 Base-Backbone interact. energy: -0.224 local terms energy: -101.398856 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -273.062979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.062979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.062979 (E_RNA) where: Base-Base interactions energy: -169.615 where: short stacking energy: -83.046 Base-Backbone interact. energy: -0.423 local terms energy: -103.024704 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -203.055009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.055009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.055009 (E_RNA) where: Base-Base interactions energy: -117.488 where: short stacking energy: -62.018 Base-Backbone interact. energy: -0.264 local terms energy: -85.956973 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -195.863700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.863700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.863700 (E_RNA) where: Base-Base interactions energy: -100.858 where: short stacking energy: -62.806 Base-Backbone interact. energy: -0.027 local terms energy: -94.978347 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -118.174824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.174824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.174824 (E_RNA) where: Base-Base interactions energy: -54.142 where: short stacking energy: -41.068 Base-Backbone interact. energy: 0.920 local terms energy: -64.953071 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -3.972 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: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -124.962991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.962991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.962991 (E_RNA) where: Base-Base interactions energy: -54.205 where: short stacking energy: -49.451 Base-Backbone interact. energy: 0.743 local terms energy: -71.500342 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: 1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -406.549305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.549305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.549305 (E_RNA) where: Base-Base interactions energy: -290.438 where: short stacking energy: -106.654 Base-Backbone interact. energy: -1.579 local terms energy: -114.532137 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -378.788505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.788505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.788505 (E_RNA) where: Base-Base interactions energy: -260.385 where: short stacking energy: -98.103 Base-Backbone interact. energy: 0.805 local terms energy: -119.208155 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -22.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -319.921509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.921509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.921509 (E_RNA) where: Base-Base interactions energy: -214.860 where: short stacking energy: -90.395 Base-Backbone interact. energy: 0.584 local terms energy: -105.644843 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -18.772 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: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -358.727335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.727335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.727335 (E_RNA) where: Base-Base interactions energy: -240.122 where: short stacking energy: -104.124 Base-Backbone interact. energy: 0.501 local terms energy: -119.106429 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -26.841 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: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -239.535819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.535819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.535819 (E_RNA) where: Base-Base interactions energy: -144.100 where: short stacking energy: -71.407 Base-Backbone interact. energy: 0.752 local terms energy: -96.187927 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -12.509 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: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -263.152525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.152525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.152525 (E_RNA) where: Base-Base interactions energy: -168.443 where: short stacking energy: -76.109 Base-Backbone interact. energy: -0.185 local terms energy: -94.524887 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -184.852646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.852646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.852646 (E_RNA) where: Base-Base interactions energy: -96.370 where: short stacking energy: -50.351 Base-Backbone interact. energy: -0.143 local terms energy: -89.564212 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -8.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -182.670196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.670196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.670196 (E_RNA) where: Base-Base interactions energy: -98.794 where: short stacking energy: -58.964 Base-Backbone interact. energy: -0.158 local terms energy: -83.718540 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -137.340635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.340635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.340635 (E_RNA) where: Base-Base interactions energy: -67.806 where: short stacking energy: -37.859 Base-Backbone interact. energy: -0.473 local terms energy: -69.061483 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -135.706369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.706369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.706369 (E_RNA) where: Base-Base interactions energy: -56.694 where: short stacking energy: -39.821 Base-Backbone interact. energy: -0.298 local terms energy: -78.715211 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -396.652830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.652830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.652830 (E_RNA) where: Base-Base interactions energy: -274.077 where: short stacking energy: -102.229 Base-Backbone interact. energy: -0.437 local terms energy: -122.139118 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -28.467 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: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -386.200867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.200867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.200867 (E_RNA) where: Base-Base interactions energy: -275.055 where: short stacking energy: -111.792 Base-Backbone interact. energy: -0.092 local terms energy: -111.053299 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -351.595532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.595532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.595532 (E_RNA) where: Base-Base interactions energy: -233.243 where: short stacking energy: -97.220 Base-Backbone interact. energy: -0.477 local terms energy: -117.875904 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -23.216 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: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -311.709836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.709836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.709836 (E_RNA) where: Base-Base interactions energy: -211.380 where: short stacking energy: -97.843 Base-Backbone interact. energy: -0.590 local terms energy: -99.739821 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -282.711087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.711087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.711087 (E_RNA) where: Base-Base interactions energy: -174.331 where: short stacking energy: -88.679 Base-Backbone interact. energy: -0.610 local terms energy: -107.770336 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -17.417 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: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -257.254986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.254986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.254986 (E_RNA) where: Base-Base interactions energy: -163.040 where: short stacking energy: -78.712 Base-Backbone interact. energy: -0.073 local terms energy: -94.141517 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -195.454808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.454808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.454808 (E_RNA) where: Base-Base interactions energy: -99.170 where: short stacking energy: -52.874 Base-Backbone interact. energy: -0.800 local terms energy: -98.433062 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -9.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.948 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -216.369531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.369531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.369531 (E_RNA) where: Base-Base interactions energy: -131.980 where: short stacking energy: -63.628 Base-Backbone interact. energy: -0.233 local terms energy: -84.157509 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -148.504527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.504527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.504527 (E_RNA) where: Base-Base interactions energy: -74.584 where: short stacking energy: -40.469 Base-Backbone interact. energy: -0.519 local terms energy: -73.523386 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -5.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -114.406458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.406458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.406458 (E_RNA) where: Base-Base interactions energy: -46.066 where: short stacking energy: -26.055 Base-Backbone interact. energy: -0.311 local terms energy: -68.029406 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: 3.206 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: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -410.350018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.350018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.350018 (E_RNA) where: Base-Base interactions energy: -288.988 where: short stacking energy: -111.918 Base-Backbone interact. energy: -1.201 local terms energy: -120.160205 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -370.507626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.507626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.507626 (E_RNA) where: Base-Base interactions energy: -260.060 where: short stacking energy: -98.015 Base-Backbone interact. energy: -0.277 local terms energy: -110.170510 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -359.793593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.793593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.793593 (E_RNA) where: Base-Base interactions energy: -244.841 where: short stacking energy: -107.956 Base-Backbone interact. energy: -0.089 local terms energy: -114.863594 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -18.858 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: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -330.144044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.144044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.144044 (E_RNA) where: Base-Base interactions energy: -222.821 where: short stacking energy: -94.066 Base-Backbone interact. energy: -1.200 local terms energy: -106.122172 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -277.417276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.417276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.417276 (E_RNA) where: Base-Base interactions energy: -176.747 where: short stacking energy: -67.112 Base-Backbone interact. energy: -0.970 local terms energy: -99.699906 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -238.377613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.377613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.377613 (E_RNA) where: Base-Base interactions energy: -143.515 where: short stacking energy: -67.368 Base-Backbone interact. energy: -0.329 local terms energy: -94.768731 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -232.288963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.288963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.288963 (E_RNA) where: Base-Base interactions energy: -158.365 where: short stacking energy: -67.901 Base-Backbone interact. energy: -0.285 local terms energy: -73.639553 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -9.094 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: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -196.985893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.985893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.985893 (E_RNA) where: Base-Base interactions energy: -107.337 where: short stacking energy: -63.548 Base-Backbone interact. energy: 0.258 local terms energy: -89.907577 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -144.248476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.248476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.248476 (E_RNA) where: Base-Base interactions energy: -72.371 where: short stacking energy: -47.600 Base-Backbone interact. energy: -0.481 local terms energy: -71.396627 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: 1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -118.239151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.239151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.239151 (E_RNA) where: Base-Base interactions energy: -40.590 where: short stacking energy: -39.241 Base-Backbone interact. energy: -0.403 local terms energy: -77.246708 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -401.029502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.029502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.029502 (E_RNA) where: Base-Base interactions energy: -277.132 where: short stacking energy: -110.509 Base-Backbone interact. energy: -0.705 local terms energy: -123.193049 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -29.390 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: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -401.844690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.844690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.844690 (E_RNA) where: Base-Base interactions energy: -280.047 where: short stacking energy: -109.542 Base-Backbone interact. energy: -0.296 local terms energy: -121.501714 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -369.157051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.157051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.157051 (E_RNA) where: Base-Base interactions energy: -239.354 where: short stacking energy: -105.578 Base-Backbone interact. energy: -0.001 local terms energy: -129.802318 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -26.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -306.656675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.656675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.656675 (E_RNA) where: Base-Base interactions energy: -209.727 where: short stacking energy: -91.718 Base-Backbone interact. energy: 1.005 local terms energy: -97.934594 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -275.300585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.300585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.300585 (E_RNA) where: Base-Base interactions energy: -173.530 where: short stacking energy: -78.490 Base-Backbone interact. energy: 1.828 local terms energy: -104.737483 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -238.233811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.233811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.233811 (E_RNA) where: Base-Base interactions energy: -146.182 where: short stacking energy: -65.808 Base-Backbone interact. energy: -0.550 local terms energy: -95.570991 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -212.484733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.484733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.484733 (E_RNA) where: Base-Base interactions energy: -136.545 where: short stacking energy: -69.163 Base-Backbone interact. energy: 0.221 local terms energy: -76.161363 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -3.078 tors. eta vs tors. theta energy: -10.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -230.972587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.972587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.972587 (E_RNA) where: Base-Base interactions energy: -150.074 where: short stacking energy: -65.271 Base-Backbone interact. energy: 3.776 local terms energy: -84.674487 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -11.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -134.965809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.965809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.965809 (E_RNA) where: Base-Base interactions energy: -56.965 where: short stacking energy: -44.637 Base-Backbone interact. energy: 0.541 local terms energy: -78.541570 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -116.223086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.223086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.223086 (E_RNA) where: Base-Base interactions energy: -52.628 where: short stacking energy: -30.927 Base-Backbone interact. energy: -0.954 local terms energy: -62.640902 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: 6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -398.415400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.415400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.415400 (E_RNA) where: Base-Base interactions energy: -285.173 where: short stacking energy: -105.717 Base-Backbone interact. energy: -0.185 local terms energy: -113.057570 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -372.145201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.145201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.145201 (E_RNA) where: Base-Base interactions energy: -250.956 where: short stacking energy: -114.036 Base-Backbone interact. energy: -0.145 local terms energy: -121.043621 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -389.568610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.568610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.568610 (E_RNA) where: Base-Base interactions energy: -278.554 where: short stacking energy: -113.500 Base-Backbone interact. energy: 0.778 local terms energy: -111.792906 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.210 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: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -302.338695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.338695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.338695 (E_RNA) where: Base-Base interactions energy: -202.805 where: short stacking energy: -79.753 Base-Backbone interact. energy: -1.508 local terms energy: -98.025784 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -8.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -260.288474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.288474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.288474 (E_RNA) where: Base-Base interactions energy: -179.376 where: short stacking energy: -72.255 Base-Backbone interact. energy: -0.568 local terms energy: -80.344802 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -11.012 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: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -241.201655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.201655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.201655 (E_RNA) where: Base-Base interactions energy: -146.931 where: short stacking energy: -71.591 Base-Backbone interact. energy: -0.212 local terms energy: -95.429496 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -13.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -190.184133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.184133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.184133 (E_RNA) where: Base-Base interactions energy: -104.622 where: short stacking energy: -53.378 Base-Backbone interact. energy: -0.883 local terms energy: -84.678837 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -225.908672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.908672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.908672 (E_RNA) where: Base-Base interactions energy: -139.603 where: short stacking energy: -61.487 Base-Backbone interact. energy: -0.279 local terms energy: -86.026086 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -6.660 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: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -126.224772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.224772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.224772 (E_RNA) where: Base-Base interactions energy: -54.881 where: short stacking energy: -40.786 Base-Backbone interact. energy: 1.723 local terms energy: -73.684865 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -159.641209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.641209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.641209 (E_RNA) where: Base-Base interactions energy: -80.531 where: short stacking energy: -52.406 Base-Backbone interact. energy: -0.134 local terms energy: -78.976042 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -379.674128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.674128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.674128 (E_RNA) where: Base-Base interactions energy: -264.418 where: short stacking energy: -114.105 Base-Backbone interact. energy: -0.892 local terms energy: -114.906138 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -394.483135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.483135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.483135 (E_RNA) where: Base-Base interactions energy: -279.866 where: short stacking energy: -109.094 Base-Backbone interact. energy: -0.545 local terms energy: -114.072250 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -23.884 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: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -401.630241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.630241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.630241 (E_RNA) where: Base-Base interactions energy: -280.858 where: short stacking energy: -111.173 Base-Backbone interact. energy: -0.143 local terms energy: -120.628568 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -313.283763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.283763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.283763 (E_RNA) where: Base-Base interactions energy: -208.150 where: short stacking energy: -81.649 Base-Backbone interact. energy: -1.129 local terms energy: -105.372893 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -261.489858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.489858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.489858 (E_RNA) where: Base-Base interactions energy: -151.652 where: short stacking energy: -88.496 Base-Backbone interact. energy: -0.334 local terms energy: -109.503841 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -21.910 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: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -234.459467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.459467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.459467 (E_RNA) where: Base-Base interactions energy: -135.914 where: short stacking energy: -68.164 Base-Backbone interact. energy: -0.160 local terms energy: -98.546840 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -14.719 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: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -221.359894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.359894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.359894 (E_RNA) where: Base-Base interactions energy: -138.740 where: short stacking energy: -63.122 Base-Backbone interact. energy: 0.062 local terms energy: -82.681780 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -10.448 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: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -196.256881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.256881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.256881 (E_RNA) where: Base-Base interactions energy: -116.647 where: short stacking energy: -63.555 Base-Backbone interact. energy: -0.011 local terms energy: -79.598783 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -145.841743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.841743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.841743 (E_RNA) where: Base-Base interactions energy: -74.473 where: short stacking energy: -39.131 Base-Backbone interact. energy: -1.335 local terms energy: -70.033929 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: 3.131 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: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -110.615092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.615092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.615092 (E_RNA) where: Base-Base interactions energy: -50.632 where: short stacking energy: -50.314 Base-Backbone interact. energy: 0.724 local terms energy: -60.707453 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -4.457 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: 2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -368.597205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.597205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.597205 (E_RNA) where: Base-Base interactions energy: -250.449 where: short stacking energy: -101.889 Base-Backbone interact. energy: -0.384 local terms energy: -117.764162 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -419.656363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.656363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.656363 (E_RNA) where: Base-Base interactions energy: -293.044 where: short stacking energy: -121.101 Base-Backbone interact. energy: -1.514 local terms energy: -125.098801 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -31.570 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: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -365.738137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.738137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.738137 (E_RNA) where: Base-Base interactions energy: -256.578 where: short stacking energy: -95.886 Base-Backbone interact. energy: -0.399 local terms energy: -108.761694 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -307.354808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.354808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.354808 (E_RNA) where: Base-Base interactions energy: -212.405 where: short stacking energy: -89.773 Base-Backbone interact. energy: -0.279 local terms energy: -95.218501 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -253.993758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.993758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.993758 (E_RNA) where: Base-Base interactions energy: -142.501 where: short stacking energy: -70.734 Base-Backbone interact. energy: -0.085 local terms energy: -111.408391 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -14.742 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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -256.864302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.864302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.864302 (E_RNA) where: Base-Base interactions energy: -161.897 where: short stacking energy: -75.318 Base-Backbone interact. energy: -1.925 local terms energy: -93.042951 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -204.524761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.524761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.524761 (E_RNA) where: Base-Base interactions energy: -125.390 where: short stacking energy: -60.180 Base-Backbone interact. energy: -0.150 local terms energy: -78.985357 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -190.692516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.692516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.692516 (E_RNA) where: Base-Base interactions energy: -108.243 where: short stacking energy: -56.913 Base-Backbone interact. energy: 0.388 local terms energy: -82.837864 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -2.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -147.985878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.985878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.985878 (E_RNA) where: Base-Base interactions energy: -68.624 where: short stacking energy: -35.456 Base-Backbone interact. energy: -0.164 local terms energy: -79.197965 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -118.192851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.192851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.192851 (E_RNA) where: Base-Base interactions energy: -44.920 where: short stacking energy: -29.199 Base-Backbone interact. energy: -0.169 local terms energy: -73.329458 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: 1.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -416.365227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.365227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.365227 (E_RNA) where: Base-Base interactions energy: -298.554 where: short stacking energy: -112.585 Base-Backbone interact. energy: -0.196 local terms energy: -117.615457 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -366.973741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.973741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.973741 (E_RNA) where: Base-Base interactions energy: -250.541 where: short stacking energy: -110.324 Base-Backbone interact. energy: 0.200 local terms energy: -117.255283 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -18.905 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: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -390.330523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.330523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.330523 (E_RNA) where: Base-Base interactions energy: -268.743 where: short stacking energy: -102.823 Base-Backbone interact. energy: -0.585 local terms energy: -121.701783 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -303.889380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.889380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.889380 (E_RNA) where: Base-Base interactions energy: -201.754 where: short stacking energy: -85.416 Base-Backbone interact. energy: 0.877 local terms energy: -103.012584 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -249.394482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.394482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.394482 (E_RNA) where: Base-Base interactions energy: -163.960 where: short stacking energy: -72.747 Base-Backbone interact. energy: -0.170 local terms energy: -85.532755 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -225.681698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.681698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.681698 (E_RNA) where: Base-Base interactions energy: -149.072 where: short stacking energy: -67.945 Base-Backbone interact. energy: -0.512 local terms energy: -76.903113 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -210.188188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.188188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.188188 (E_RNA) where: Base-Base interactions energy: -105.498 where: short stacking energy: -55.721 Base-Backbone interact. energy: -2.001 local terms energy: -102.689241 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -190.784418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.784418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.784418 (E_RNA) where: Base-Base interactions energy: -97.908 where: short stacking energy: -58.193 Base-Backbone interact. energy: 0.018 local terms energy: -92.893822 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -121.887593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.887593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.887593 (E_RNA) where: Base-Base interactions energy: -51.727 where: short stacking energy: -40.750 Base-Backbone interact. energy: 2.461 local terms energy: -75.284175 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.663 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -110.588640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.588640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.588640 (E_RNA) where: Base-Base interactions energy: -27.718 where: short stacking energy: -27.718 Base-Backbone interact. energy: -0.219 local terms energy: -82.651497 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: 1.913 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: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -412.341944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.341944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.341944 (E_RNA) where: Base-Base interactions energy: -293.281 where: short stacking energy: -113.338 Base-Backbone interact. energy: -0.156 local terms energy: -118.905671 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -26.518 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: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -381.374365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.374365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.374365 (E_RNA) where: Base-Base interactions energy: -261.252 where: short stacking energy: -100.522 Base-Backbone interact. energy: -1.561 local terms energy: -118.562095 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -362.207975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.207975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.207975 (E_RNA) where: Base-Base interactions energy: -246.278 where: short stacking energy: -106.302 Base-Backbone interact. energy: -0.114 local terms energy: -115.816566 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -273.475949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.475949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.475949 (E_RNA) where: Base-Base interactions energy: -172.394 where: short stacking energy: -79.329 Base-Backbone interact. energy: -1.335 local terms energy: -99.746758 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -16.975 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -299.450733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.450733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.450733 (E_RNA) where: Base-Base interactions energy: -196.026 where: short stacking energy: -87.212 Base-Backbone interact. energy: -0.750 local terms energy: -102.674853 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -213.137589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.137589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.137589 (E_RNA) where: Base-Base interactions energy: -122.445 where: short stacking energy: -69.052 Base-Backbone interact. energy: -0.592 local terms energy: -90.101173 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -11.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -223.940080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.940080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.940080 (E_RNA) where: Base-Base interactions energy: -129.485 where: short stacking energy: -70.010 Base-Backbone interact. energy: -0.020 local terms energy: -94.797349 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -12.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -195.952342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.952342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.952342 (E_RNA) where: Base-Base interactions energy: -114.560 where: short stacking energy: -51.595 Base-Backbone interact. energy: 0.154 local terms energy: -81.546227 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -121.500038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.500038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.500038 (E_RNA) where: Base-Base interactions energy: -47.514 where: short stacking energy: -39.243 Base-Backbone interact. energy: 1.246 local terms energy: -75.231788 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: 1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -171.364576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.364576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.364576 (E_RNA) where: Base-Base interactions energy: -104.001 where: short stacking energy: -49.951 Base-Backbone interact. energy: -0.928 local terms energy: -66.434660 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -11.654 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -1.395 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: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -392.463196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.463196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.463196 (E_RNA) where: Base-Base interactions energy: -278.053 where: short stacking energy: -98.801 Base-Backbone interact. energy: -0.297 local terms energy: -114.113593 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -403.463606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.463606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.463606 (E_RNA) where: Base-Base interactions energy: -282.035 where: short stacking energy: -108.578 Base-Backbone interact. energy: 0.009 local terms energy: -121.437834 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -374.483960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.483960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.483960 (E_RNA) where: Base-Base interactions energy: -256.313 where: short stacking energy: -114.947 Base-Backbone interact. energy: -0.683 local terms energy: -118.130619 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -282.329275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.329275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.329275 (E_RNA) where: Base-Base interactions energy: -171.521 where: short stacking energy: -83.918 Base-Backbone interact. energy: -0.481 local terms energy: -110.528868 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -23.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -303.552393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.552393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.552393 (E_RNA) where: Base-Base interactions energy: -199.476 where: short stacking energy: -90.610 Base-Backbone interact. energy: -0.498 local terms energy: -103.577937 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -213.155978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.155978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.155978 (E_RNA) where: Base-Base interactions energy: -121.052 where: short stacking energy: -59.455 Base-Backbone interact. energy: -0.569 local terms energy: -91.535142 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -10.731 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: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -200.702142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.702142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.702142 (E_RNA) where: Base-Base interactions energy: -113.678 where: short stacking energy: -62.307 Base-Backbone interact. energy: -0.570 local terms energy: -86.454274 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -178.446265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.446265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.446265 (E_RNA) where: Base-Base interactions energy: -86.736 where: short stacking energy: -47.665 Base-Backbone interact. energy: 0.371 local terms energy: -92.080487 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -8.652 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: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -185.381200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.381200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.381200 (E_RNA) where: Base-Base interactions energy: -100.095 where: short stacking energy: -52.608 Base-Backbone interact. energy: 0.959 local terms energy: -86.245504 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -117.030416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.030416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.030416 (E_RNA) where: Base-Base interactions energy: -48.924 where: short stacking energy: -44.315 Base-Backbone interact. energy: -0.191 local terms energy: -67.915423 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -2.657 tors. eta vs tors. theta energy: 0.042 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: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -391.056023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.056023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.056023 (E_RNA) where: Base-Base interactions energy: -272.714 where: short stacking energy: -99.833 Base-Backbone interact. energy: -0.329 local terms energy: -118.013811 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -397.911523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.911523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.911523 (E_RNA) where: Base-Base interactions energy: -271.877 where: short stacking energy: -110.228 Base-Backbone interact. energy: -0.620 local terms energy: -125.414097 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -357.615243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.615243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.615243 (E_RNA) where: Base-Base interactions energy: -242.382 where: short stacking energy: -99.995 Base-Backbone interact. energy: -0.237 local terms energy: -115.091841 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -311.236714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.236714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.236714 (E_RNA) where: Base-Base interactions energy: -205.790 where: short stacking energy: -93.832 Base-Backbone interact. energy: -0.705 local terms energy: -104.740825 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -245.531577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.531577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.531577 (E_RNA) where: Base-Base interactions energy: -147.965 where: short stacking energy: -65.063 Base-Backbone interact. energy: -1.145 local terms energy: -96.421202 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -214.186218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.186218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.186218 (E_RNA) where: Base-Base interactions energy: -135.203 where: short stacking energy: -65.108 Base-Backbone interact. energy: -0.061 local terms energy: -78.922215 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -187.418080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.418080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.418080 (E_RNA) where: Base-Base interactions energy: -112.264 where: short stacking energy: -68.060 Base-Backbone interact. energy: 0.254 local terms energy: -75.408043 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -181.446953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.446953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.446953 (E_RNA) where: Base-Base interactions energy: -94.541 where: short stacking energy: -48.621 Base-Backbone interact. energy: -1.521 local terms energy: -85.790879 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -5.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -184.029632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.029632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.029632 (E_RNA) where: Base-Base interactions energy: -105.895 where: short stacking energy: -50.784 Base-Backbone interact. energy: -0.325 local terms energy: -77.892025 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -124.091885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.091885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.091885 (E_RNA) where: Base-Base interactions energy: -38.913 where: short stacking energy: -38.913 Base-Backbone interact. energy: -0.144 local terms energy: -85.035759 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -394.977697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.977697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.977697 (E_RNA) where: Base-Base interactions energy: -276.523 where: short stacking energy: -100.387 Base-Backbone interact. energy: -1.695 local terms energy: -116.759561 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -21.039 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: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -380.359572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.359572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.359572 (E_RNA) where: Base-Base interactions energy: -260.026 where: short stacking energy: -96.334 Base-Backbone interact. energy: -0.139 local terms energy: -120.194796 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -358.380315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.380315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.380315 (E_RNA) where: Base-Base interactions energy: -251.289 where: short stacking energy: -107.265 Base-Backbone interact. energy: -0.048 local terms energy: -107.448093 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -316.650218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.650218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.650218 (E_RNA) where: Base-Base interactions energy: -213.243 where: short stacking energy: -82.385 Base-Backbone interact. energy: -0.628 local terms energy: -103.163413 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -281.064547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.064547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.064547 (E_RNA) where: Base-Base interactions energy: -193.963 where: short stacking energy: -76.828 Base-Backbone interact. energy: -0.721 local terms energy: -86.381021 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -17.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -212.348679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.348679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.348679 (E_RNA) where: Base-Base interactions energy: -118.222 where: short stacking energy: -56.905 Base-Backbone interact. energy: -0.068 local terms energy: -94.058311 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -11.969 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: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -191.172251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.172251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.172251 (E_RNA) where: Base-Base interactions energy: -99.976 where: short stacking energy: -56.422 Base-Backbone interact. energy: -0.919 local terms energy: -90.390865 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -190.014837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.014837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.014837 (E_RNA) where: Base-Base interactions energy: -103.266 where: short stacking energy: -57.810 Base-Backbone interact. energy: -0.331 local terms energy: -86.418251 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -8.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -178.720158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.720158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.720158 (E_RNA) where: Base-Base interactions energy: -100.740 where: short stacking energy: -46.176 Base-Backbone interact. energy: -0.465 local terms energy: -77.515016 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -3.673 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: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -106.897125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.897125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.897125 (E_RNA) where: Base-Base interactions energy: -42.138 where: short stacking energy: -32.864 Base-Backbone interact. energy: -0.975 local terms energy: -65.818884 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: 4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -394.727877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.727877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.727877 (E_RNA) where: Base-Base interactions energy: -274.800 where: short stacking energy: -99.895 Base-Backbone interact. energy: -1.202 local terms energy: -118.726276 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -362.165379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.165379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.165379 (E_RNA) where: Base-Base interactions energy: -245.280 where: short stacking energy: -99.714 Base-Backbone interact. energy: -0.035 local terms energy: -116.850874 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -365.931297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.931297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.931297 (E_RNA) where: Base-Base interactions energy: -253.515 where: short stacking energy: -98.730 Base-Backbone interact. energy: 0.024 local terms energy: -112.665416 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -286.106856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.106856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.106856 (E_RNA) where: Base-Base interactions energy: -179.971 where: short stacking energy: -83.455 Base-Backbone interact. energy: -0.261 local terms energy: -106.036734 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -301.737393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.737393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.737393 (E_RNA) where: Base-Base interactions energy: -195.598 where: short stacking energy: -87.524 Base-Backbone interact. energy: -1.232 local terms energy: -104.906666 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -215.086742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.086742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.086742 (E_RNA) where: Base-Base interactions energy: -115.301 where: short stacking energy: -76.049 Base-Backbone interact. energy: -0.066 local terms energy: -99.720118 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -182.023492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.023492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.023492 (E_RNA) where: Base-Base interactions energy: -102.314 where: short stacking energy: -55.329 Base-Backbone interact. energy: -0.345 local terms energy: -79.364669 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -199.840039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.840039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.840039 (E_RNA) where: Base-Base interactions energy: -118.851 where: short stacking energy: -59.861 Base-Backbone interact. energy: -0.373 local terms energy: -80.616173 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -10.799 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: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -184.127787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.127787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.127787 (E_RNA) where: Base-Base interactions energy: -113.767 where: short stacking energy: -67.304 Base-Backbone interact. energy: -0.072 local terms energy: -73.048391 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.759 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -99.297079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.297079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.297079 (E_RNA) where: Base-Base interactions energy: -35.014 where: short stacking energy: -35.014 Base-Backbone interact. energy: 3.716 local terms energy: -68.032383 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: 3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -379.018992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.018992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.018992 (E_RNA) where: Base-Base interactions energy: -252.760 where: short stacking energy: -106.468 Base-Backbone interact. energy: -1.014 local terms energy: -125.659038 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -397.602925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.602925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.602925 (E_RNA) where: Base-Base interactions energy: -283.845 where: short stacking energy: -110.317 Base-Backbone interact. energy: 0.962 local terms energy: -116.018928 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -348.525638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.525638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.525638 (E_RNA) where: Base-Base interactions energy: -246.653 where: short stacking energy: -93.262 Base-Backbone interact. energy: -0.475 local terms energy: -103.656649 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -18.763 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: 2.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -279.821667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.821667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.821667 (E_RNA) where: Base-Base interactions energy: -173.219 where: short stacking energy: -74.467 Base-Backbone interact. energy: -2.623 local terms energy: -103.979257 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -302.938938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.938938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.938938 (E_RNA) where: Base-Base interactions energy: -206.200 where: short stacking energy: -91.658 Base-Backbone interact. energy: -0.830 local terms energy: -95.908400 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -16.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -214.517748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.517748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.517748 (E_RNA) where: Base-Base interactions energy: -126.262 where: short stacking energy: -76.139 Base-Backbone interact. energy: -0.313 local terms energy: -87.942582 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -189.298316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.298316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.298316 (E_RNA) where: Base-Base interactions energy: -114.436 where: short stacking energy: -56.509 Base-Backbone interact. energy: -0.663 local terms energy: -74.199831 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -210.928963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.928963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.928963 (E_RNA) where: Base-Base interactions energy: -127.521 where: short stacking energy: -58.381 Base-Backbone interact. energy: 0.877 local terms energy: -84.284931 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -11.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -223.072759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.072759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.072759 (E_RNA) where: Base-Base interactions energy: -132.212 where: short stacking energy: -73.428 Base-Backbone interact. energy: -0.067 local terms energy: -90.794484 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -18.324 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: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -109.327146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.327146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.327146 (E_RNA) where: Base-Base interactions energy: -39.431 where: short stacking energy: -33.942 Base-Backbone interact. energy: 1.952 local terms energy: -71.848132 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -12.221 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: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -367.213095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.213095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.213095 (E_RNA) where: Base-Base interactions energy: -250.464 where: short stacking energy: -103.083 Base-Backbone interact. energy: -0.129 local terms energy: -117.093309 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -395.829108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.829108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.829108 (E_RNA) where: Base-Base interactions energy: -280.530 where: short stacking energy: -98.145 Base-Backbone interact. energy: -1.103 local terms energy: -114.195304 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -25.332 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -352.754932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.754932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.754932 (E_RNA) where: Base-Base interactions energy: -249.615 where: short stacking energy: -103.614 Base-Backbone interact. energy: 3.316 local terms energy: -106.455962 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -20.261 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: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -337.837830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.837830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.837830 (E_RNA) where: Base-Base interactions energy: -220.372 where: short stacking energy: -92.376 Base-Backbone interact. energy: -0.726 local terms energy: -116.953307 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -277.572687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.572687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.572687 (E_RNA) where: Base-Base interactions energy: -169.668 where: short stacking energy: -77.337 Base-Backbone interact. energy: -0.913 local terms energy: -106.990992 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -16.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -197.230217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.230217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.230217 (E_RNA) where: Base-Base interactions energy: -100.040 where: short stacking energy: -56.188 Base-Backbone interact. energy: -0.300 local terms energy: -96.889432 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -13.216 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: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -201.465486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.465486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.465486 (E_RNA) where: Base-Base interactions energy: -119.524 where: short stacking energy: -61.831 Base-Backbone interact. energy: -0.581 local terms energy: -81.885447 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -8.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -194.089542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.089542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.089542 (E_RNA) where: Base-Base interactions energy: -104.301 where: short stacking energy: -61.941 Base-Backbone interact. energy: 1.146 local terms energy: -90.934331 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -171.789566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.789566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.789566 (E_RNA) where: Base-Base interactions energy: -95.940 where: short stacking energy: -47.680 Base-Backbone interact. energy: -0.245 local terms energy: -75.604524 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -3.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -118.458768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.458768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.458768 (E_RNA) where: Base-Base interactions energy: -44.666 where: short stacking energy: -42.856 Base-Backbone interact. energy: -0.119 local terms energy: -73.757702 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: 2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -396.828310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.828310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.828310 (E_RNA) where: Base-Base interactions energy: -280.415 where: short stacking energy: -108.623 Base-Backbone interact. energy: -0.586 local terms energy: -115.827701 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -379.653772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.653772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.653772 (E_RNA) where: Base-Base interactions energy: -257.278 where: short stacking energy: -117.760 Base-Backbone interact. energy: -0.811 local terms energy: -122.265779 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -367.094161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.094161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.094161 (E_RNA) where: Base-Base interactions energy: -255.148 where: short stacking energy: -102.346 Base-Backbone interact. energy: 0.041 local terms energy: -112.511927 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -16.648 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: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -308.847909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.847909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.847909 (E_RNA) where: Base-Base interactions energy: -211.896 where: short stacking energy: -91.577 Base-Backbone interact. energy: -1.157 local terms energy: -95.872642 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -253.792037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.792037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.792037 (E_RNA) where: Base-Base interactions energy: -174.659 where: short stacking energy: -69.193 Base-Backbone interact. energy: -0.511 local terms energy: -78.621779 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -192.826135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.826135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.826135 (E_RNA) where: Base-Base interactions energy: -111.241 where: short stacking energy: -69.200 Base-Backbone interact. energy: -0.104 local terms energy: -81.480942 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -10.077 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: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -226.900774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.900774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.900774 (E_RNA) where: Base-Base interactions energy: -138.087 where: short stacking energy: -72.060 Base-Backbone interact. energy: 1.028 local terms energy: -89.860111 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -12.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -194.917592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.917592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.917592 (E_RNA) where: Base-Base interactions energy: -105.114 where: short stacking energy: -57.890 Base-Backbone interact. energy: -0.249 local terms energy: -89.554943 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -11.661 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: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -179.400471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.400471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.400471 (E_RNA) where: Base-Base interactions energy: -101.217 where: short stacking energy: -59.871 Base-Backbone interact. energy: -0.118 local terms energy: -78.419526 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -111.979905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.979905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.979905 (E_RNA) where: Base-Base interactions energy: -36.843 where: short stacking energy: -35.709 Base-Backbone interact. energy: 0.907 local terms energy: -76.043016 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: 0.734 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: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -398.038774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.038774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.038774 (E_RNA) where: Base-Base interactions energy: -289.614 where: short stacking energy: -106.768 Base-Backbone interact. energy: 0.063 local terms energy: -108.487878 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -381.422426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.422426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.422426 (E_RNA) where: Base-Base interactions energy: -265.025 where: short stacking energy: -90.151 Base-Backbone interact. energy: -1.520 local terms energy: -114.877771 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -20.252 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: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -371.027234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.027234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.027234 (E_RNA) where: Base-Base interactions energy: -246.993 where: short stacking energy: -105.155 Base-Backbone interact. energy: 0.056 local terms energy: -124.431212 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -314.618287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.618287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.618287 (E_RNA) where: Base-Base interactions energy: -209.202 where: short stacking energy: -93.495 Base-Backbone interact. energy: 0.445 local terms energy: -105.861877 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -271.696029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.696029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.696029 (E_RNA) where: Base-Base interactions energy: -178.326 where: short stacking energy: -78.137 Base-Backbone interact. energy: -0.959 local terms energy: -92.411692 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -16.678 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: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -236.306070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.306070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.306070 (E_RNA) where: Base-Base interactions energy: -138.393 where: short stacking energy: -69.702 Base-Backbone interact. energy: -1.840 local terms energy: -96.847303 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -185.815009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.815009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.815009 (E_RNA) where: Base-Base interactions energy: -99.879 where: short stacking energy: -53.299 Base-Backbone interact. energy: 0.067 local terms energy: -86.002761 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -4.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -191.249309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.249309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.249309 (E_RNA) where: Base-Base interactions energy: -111.340 where: short stacking energy: -60.870 Base-Backbone interact. energy: -0.041 local terms energy: -79.893030 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -9.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -177.268246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.268246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.268246 (E_RNA) where: Base-Base interactions energy: -97.036 where: short stacking energy: -52.595 Base-Backbone interact. energy: 2.596 local terms energy: -82.827887 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: 0.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -104.653832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.653832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.653832 (E_RNA) where: Base-Base interactions energy: -35.380 where: short stacking energy: -23.583 Base-Backbone interact. energy: -0.650 local terms energy: -68.623402 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: 3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -379.914831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.914831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.914831 (E_RNA) where: Base-Base interactions energy: -262.379 where: short stacking energy: -94.411 Base-Backbone interact. energy: -0.539 local terms energy: -116.996899 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -22.202 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: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -393.387015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.387015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.387015 (E_RNA) where: Base-Base interactions energy: -281.739 where: short stacking energy: -100.923 Base-Backbone interact. energy: -0.371 local terms energy: -111.470778 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -359.344419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.344419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.344419 (E_RNA) where: Base-Base interactions energy: -255.497 where: short stacking energy: -101.530 Base-Backbone interact. energy: -0.879 local terms energy: -102.968395 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -23.170 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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -317.709477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.709477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.709477 (E_RNA) where: Base-Base interactions energy: -213.976 where: short stacking energy: -86.813 Base-Backbone interact. energy: -0.369 local terms energy: -104.947183 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -22.790 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: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -258.408837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.408837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.408837 (E_RNA) where: Base-Base interactions energy: -152.465 where: short stacking energy: -83.703 Base-Backbone interact. energy: -1.535 local terms energy: -104.408942 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -252.137413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.137413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.137413 (E_RNA) where: Base-Base interactions energy: -148.956 where: short stacking energy: -70.071 Base-Backbone interact. energy: -0.197 local terms energy: -104.609870 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -20.948 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: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -188.366235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.366235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.366235 (E_RNA) where: Base-Base interactions energy: -112.561 where: short stacking energy: -67.260 Base-Backbone interact. energy: -0.339 local terms energy: -77.715210 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -7.059 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: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -180.290400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.290400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.290400 (E_RNA) where: Base-Base interactions energy: -91.845 where: short stacking energy: -49.014 Base-Backbone interact. energy: -1.030 local terms energy: -88.656759 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -6.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -193.934209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.934209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.934209 (E_RNA) where: Base-Base interactions energy: -112.531 where: short stacking energy: -66.217 Base-Backbone interact. energy: 1.599 local terms energy: -83.001441 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -16.174 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: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -110.795974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.795974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.795974 (E_RNA) where: Base-Base interactions energy: -38.489 where: short stacking energy: -35.870 Base-Backbone interact. energy: -0.225 local terms energy: -72.082086 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -0.105 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: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -380.644699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.644699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.644699 (E_RNA) where: Base-Base interactions energy: -268.934 where: short stacking energy: -114.833 Base-Backbone interact. energy: -0.144 local terms energy: -111.567318 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -372.102262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.102262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.102262 (E_RNA) where: Base-Base interactions energy: -257.891 where: short stacking energy: -110.060 Base-Backbone interact. energy: 0.207 local terms energy: -114.418847 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -373.618510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.618510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.618510 (E_RNA) where: Base-Base interactions energy: -262.515 where: short stacking energy: -98.972 Base-Backbone interact. energy: 0.445 local terms energy: -111.663737 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -358.710076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.710076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.710076 (E_RNA) where: Base-Base interactions energy: -244.884 where: short stacking energy: -106.593 Base-Backbone interact. energy: -0.217 local terms energy: -115.901023 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -253.148024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.148024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.148024 (E_RNA) where: Base-Base interactions energy: -150.820 where: short stacking energy: -77.046 Base-Backbone interact. energy: -0.032 local terms energy: -102.295941 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -245.540458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.540458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.540458 (E_RNA) where: Base-Base interactions energy: -145.370 where: short stacking energy: -62.551 Base-Backbone interact. energy: -0.171 local terms energy: -101.042651 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -13.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -225.428086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.428086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.428086 (E_RNA) where: Base-Base interactions energy: -140.748 where: short stacking energy: -68.174 Base-Backbone interact. energy: -0.831 local terms energy: -85.277963 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -14.274 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: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -181.723534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.723534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.723534 (E_RNA) where: Base-Base interactions energy: -104.585 where: short stacking energy: -52.411 Base-Backbone interact. energy: -0.609 local terms energy: -76.529770 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -1.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -211.849858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.849858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.849858 (E_RNA) where: Base-Base interactions energy: -125.918 where: short stacking energy: -55.210 Base-Backbone interact. energy: -0.406 local terms energy: -85.526223 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -5.327 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: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -118.226765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.226765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.226765 (E_RNA) where: Base-Base interactions energy: -48.602 where: short stacking energy: -45.486 Base-Backbone interact. energy: -0.372 local terms energy: -69.252981 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -0.180 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: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -383.767939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.767939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.767939 (E_RNA) where: Base-Base interactions energy: -260.381 where: short stacking energy: -108.636 Base-Backbone interact. energy: -0.006 local terms energy: -123.500509 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -368.319737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.319737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.319737 (E_RNA) where: Base-Base interactions energy: -260.149 where: short stacking energy: -99.730 Base-Backbone interact. energy: -0.506 local terms energy: -107.664462 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -383.372399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.372399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.372399 (E_RNA) where: Base-Base interactions energy: -262.975 where: short stacking energy: -96.037 Base-Backbone interact. energy: -0.737 local terms energy: -119.660890 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -345.705318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.705318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.705318 (E_RNA) where: Base-Base interactions energy: -241.699 where: short stacking energy: -100.945 Base-Backbone interact. energy: -0.656 local terms energy: -103.350005 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -28.646 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: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -250.255633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.255633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.255633 (E_RNA) where: Base-Base interactions energy: -152.991 where: short stacking energy: -70.226 Base-Backbone interact. energy: -0.724 local terms energy: -96.540770 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -236.171036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.171036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.171036 (E_RNA) where: Base-Base interactions energy: -146.169 where: short stacking energy: -62.914 Base-Backbone interact. energy: -0.698 local terms energy: -89.953365 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -236.476107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.476107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.476107 (E_RNA) where: Base-Base interactions energy: -144.441 where: short stacking energy: -57.274 Base-Backbone interact. energy: -0.517 local terms energy: -91.518390 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -6.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -218.576299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.576299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.576299 (E_RNA) where: Base-Base interactions energy: -125.474 where: short stacking energy: -55.324 Base-Backbone interact. energy: -0.301 local terms energy: -92.801122 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -184.184113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.184113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.184113 (E_RNA) where: Base-Base interactions energy: -104.342 where: short stacking energy: -44.364 Base-Backbone interact. energy: 1.289 local terms energy: -81.130168 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -4.042 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: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -101.659201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.659201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.659201 (E_RNA) where: Base-Base interactions energy: -36.212 where: short stacking energy: -28.297 Base-Backbone interact. energy: -0.852 local terms energy: -64.595220 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: 5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -390.726971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.726971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.726971 (E_RNA) where: Base-Base interactions energy: -262.564 where: short stacking energy: -114.329 Base-Backbone interact. energy: -0.000 local terms energy: -128.162934 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -388.231298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.231298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.231298 (E_RNA) where: Base-Base interactions energy: -277.136 where: short stacking energy: -104.938 Base-Backbone interact. energy: -0.942 local terms energy: -110.152896 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -359.527740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.527740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.527740 (E_RNA) where: Base-Base interactions energy: -253.612 where: short stacking energy: -97.476 Base-Backbone interact. energy: -0.189 local terms energy: -108.735445 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -353.529847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.529847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.529847 (E_RNA) where: Base-Base interactions energy: -250.056 where: short stacking energy: -101.060 Base-Backbone interact. energy: -1.193 local terms energy: -102.280828 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -22.336 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: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -241.283932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.283932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.283932 (E_RNA) where: Base-Base interactions energy: -149.764 where: short stacking energy: -74.475 Base-Backbone interact. energy: -1.857 local terms energy: -90.699173 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -247.132135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.132135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.132135 (E_RNA) where: Base-Base interactions energy: -155.775 where: short stacking energy: -75.292 Base-Backbone interact. energy: -1.007 local terms energy: -90.349410 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -218.468716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.468716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.468716 (E_RNA) where: Base-Base interactions energy: -134.469 where: short stacking energy: -64.292 Base-Backbone interact. energy: -1.172 local terms energy: -83.211197 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -185.728478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.728478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.728478 (E_RNA) where: Base-Base interactions energy: -95.064 where: short stacking energy: -52.165 Base-Backbone interact. energy: -0.311 local terms energy: -90.353967 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -10.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -217.294795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.294795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.294795 (E_RNA) where: Base-Base interactions energy: -132.341 where: short stacking energy: -58.054 Base-Backbone interact. energy: 1.830 local terms energy: -86.783422 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -8.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -116.674681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.674681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.674681 (E_RNA) where: Base-Base interactions energy: -41.970 where: short stacking energy: -27.241 Base-Backbone interact. energy: -0.744 local terms energy: -73.960889 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: 0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -396.447566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.447566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.447566 (E_RNA) where: Base-Base interactions energy: -275.257 where: short stacking energy: -104.641 Base-Backbone interact. energy: -0.499 local terms energy: -120.691981 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -23.949 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: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -383.785334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.785334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.785334 (E_RNA) where: Base-Base interactions energy: -261.575 where: short stacking energy: -122.005 Base-Backbone interact. energy: -0.280 local terms energy: -121.930743 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -360.411462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.411462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.411462 (E_RNA) where: Base-Base interactions energy: -250.750 where: short stacking energy: -116.213 Base-Backbone interact. energy: -0.766 local terms energy: -109.380882 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -350.827994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.827994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.827994 (E_RNA) where: Base-Base interactions energy: -234.443 where: short stacking energy: -95.302 Base-Backbone interact. energy: -0.115 local terms energy: -116.270010 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -29.911 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: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -230.595687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.595687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.595687 (E_RNA) where: Base-Base interactions energy: -141.397 where: short stacking energy: -70.442 Base-Backbone interact. energy: -0.322 local terms energy: -88.876057 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -12.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -233.665735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.665735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.665735 (E_RNA) where: Base-Base interactions energy: -141.781 where: short stacking energy: -71.214 Base-Backbone interact. energy: -0.098 local terms energy: -91.786954 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -15.753 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: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -197.252164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.252164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.252164 (E_RNA) where: Base-Base interactions energy: -106.550 where: short stacking energy: -52.611 Base-Backbone interact. energy: -0.734 local terms energy: -90.152983 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -184.866490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.866490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.866490 (E_RNA) where: Base-Base interactions energy: -88.030 where: short stacking energy: -45.331 Base-Backbone interact. energy: -0.660 local terms energy: -96.176444 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -0.962 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: 206 Temperature: 1.300000 Total energy: -221.852509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.852509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.852509 (E_RNA) where: Base-Base interactions energy: -136.383 where: short stacking energy: -58.247 Base-Backbone interact. energy: -2.736 local terms energy: -82.858956 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -109.317505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.317505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.317505 (E_RNA) where: Base-Base interactions energy: -36.967 where: short stacking energy: -27.495 Base-Backbone interact. energy: -0.599 local terms energy: -71.751982 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: 4.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -380.710860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.710860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.710860 (E_RNA) where: Base-Base interactions energy: -260.686 where: short stacking energy: -96.055 Base-Backbone interact. energy: -0.701 local terms energy: -119.323933 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -372.314878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.314878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.314878 (E_RNA) where: Base-Base interactions energy: -252.988 where: short stacking energy: -106.200 Base-Backbone interact. energy: 0.101 local terms energy: -119.427774 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -365.981209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.981209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.981209 (E_RNA) where: Base-Base interactions energy: -251.894 where: short stacking energy: -114.443 Base-Backbone interact. energy: -0.046 local terms energy: -114.041149 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -352.542075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.542075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.542075 (E_RNA) where: Base-Base interactions energy: -248.596 where: short stacking energy: -95.114 Base-Backbone interact. energy: -0.186 local terms energy: -103.760181 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -239.630734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.630734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.630734 (E_RNA) where: Base-Base interactions energy: -150.314 where: short stacking energy: -61.955 Base-Backbone interact. energy: -0.402 local terms energy: -88.914047 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -5.106 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: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -255.907393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.907393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.907393 (E_RNA) where: Base-Base interactions energy: -153.666 where: short stacking energy: -65.202 Base-Backbone interact. energy: 0.741 local terms energy: -102.983119 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -13.168 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: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -189.208669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.208669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.208669 (E_RNA) where: Base-Base interactions energy: -114.731 where: short stacking energy: -56.784 Base-Backbone interact. energy: -0.490 local terms energy: -74.120367 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: 1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -230.090825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.090825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.090825 (E_RNA) where: Base-Base interactions energy: -141.781 where: short stacking energy: -70.900 Base-Backbone interact. energy: -0.342 local terms energy: -87.968632 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -13.262 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: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -194.087222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.087222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.087222 (E_RNA) where: Base-Base interactions energy: -106.767 where: short stacking energy: -48.974 Base-Backbone interact. energy: -0.126 local terms energy: -87.194877 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -113.251088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.251088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.251088 (E_RNA) where: Base-Base interactions energy: -47.560 where: short stacking energy: -30.771 Base-Backbone interact. energy: -0.858 local terms energy: -64.833036 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: 1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -387.982776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.982776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.982776 (E_RNA) where: Base-Base interactions energy: -268.134 where: short stacking energy: -104.311 Base-Backbone interact. energy: 0.293 local terms energy: -120.142344 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -26.264 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: 208 Temperature: 0.950000 Total energy: -373.549139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.549139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.549139 (E_RNA) where: Base-Base interactions energy: -259.379 where: short stacking energy: -90.214 Base-Backbone interact. energy: -1.967 local terms energy: -112.203595 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -368.148733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.148733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.148733 (E_RNA) where: Base-Base interactions energy: -249.157 where: short stacking energy: -106.915 Base-Backbone interact. energy: -0.017 local terms energy: -118.975351 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -348.431361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.431361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.431361 (E_RNA) where: Base-Base interactions energy: -250.270 where: short stacking energy: -99.575 Base-Backbone interact. energy: -0.177 local terms energy: -97.984359 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -257.481782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.481782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.481782 (E_RNA) where: Base-Base interactions energy: -145.076 where: short stacking energy: -66.941 Base-Backbone interact. energy: 0.262 local terms energy: -113.137713 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -252.077729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.077729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.077729 (E_RNA) where: Base-Base interactions energy: -158.731 where: short stacking energy: -63.239 Base-Backbone interact. energy: 0.361 local terms energy: -93.707178 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -249.899873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.899873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.899873 (E_RNA) where: Base-Base interactions energy: -163.363 where: short stacking energy: -71.288 Base-Backbone interact. energy: -0.754 local terms energy: -85.782903 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -11.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -192.706214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.706214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.706214 (E_RNA) where: Base-Base interactions energy: -105.369 where: short stacking energy: -57.227 Base-Backbone interact. energy: -0.686 local terms energy: -86.651758 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -11.418 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: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -191.801688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.801688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.801688 (E_RNA) where: Base-Base interactions energy: -104.098 where: short stacking energy: -63.210 Base-Backbone interact. energy: -1.036 local terms energy: -86.667321 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -116.699038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.699038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.699038 (E_RNA) where: Base-Base interactions energy: -50.269 where: short stacking energy: -27.182 Base-Backbone interact. energy: -0.028 local terms energy: -66.401869 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: 6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -376.397276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.397276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.397276 (E_RNA) where: Base-Base interactions energy: -250.117 where: short stacking energy: -103.859 Base-Backbone interact. energy: -0.301 local terms energy: -125.979735 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -374.752171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.752171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.752171 (E_RNA) where: Base-Base interactions energy: -253.808 where: short stacking energy: -107.698 Base-Backbone interact. energy: 1.989 local terms energy: -122.933789 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -27.996 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: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -381.021583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.021583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.021583 (E_RNA) where: Base-Base interactions energy: -262.030 where: short stacking energy: -100.227 Base-Backbone interact. energy: -0.682 local terms energy: -118.309674 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -28.583 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: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -329.501215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.501215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.501215 (E_RNA) where: Base-Base interactions energy: -221.423 where: short stacking energy: -93.964 Base-Backbone interact. energy: -1.131 local terms energy: -107.659815 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -250.879415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.879415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.879415 (E_RNA) where: Base-Base interactions energy: -157.516 where: short stacking energy: -73.823 Base-Backbone interact. energy: 0.215 local terms energy: -93.605489 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -13.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -237.932329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.932329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.932329 (E_RNA) where: Base-Base interactions energy: -142.023 where: short stacking energy: -75.709 Base-Backbone interact. energy: -0.205 local terms energy: -95.704376 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -17.695 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: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -203.455721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.455721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.455721 (E_RNA) where: Base-Base interactions energy: -121.119 where: short stacking energy: -54.776 Base-Backbone interact. energy: -0.571 local terms energy: -83.331341 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -206.124078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.124078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.124078 (E_RNA) where: Base-Base interactions energy: -123.061 where: short stacking energy: -67.022 Base-Backbone interact. energy: 0.250 local terms energy: -83.318904 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -192.733236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.733236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.733236 (E_RNA) where: Base-Base interactions energy: -110.600 where: short stacking energy: -59.850 Base-Backbone interact. energy: -0.141 local terms energy: -81.992847 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -121.179621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.179621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.179621 (E_RNA) where: Base-Base interactions energy: -44.001 where: short stacking energy: -38.345 Base-Backbone interact. energy: 0.618 local terms energy: -77.797154 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -389.132478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.132478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.132478 (E_RNA) where: Base-Base interactions energy: -267.054 where: short stacking energy: -108.600 Base-Backbone interact. energy: -0.204 local terms energy: -121.874964 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -31.261 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: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -377.332695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.332695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.332695 (E_RNA) where: Base-Base interactions energy: -271.314 where: short stacking energy: -122.168 Base-Backbone interact. energy: -0.045 local terms energy: -106.853267 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -400.875344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.875344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.875344 (E_RNA) where: Base-Base interactions energy: -282.280 where: short stacking energy: -106.271 Base-Backbone interact. energy: 0.033 local terms energy: -118.628705 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -28.277 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: 210 Temperature: 1.050000 Total energy: -330.365029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.365029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.365029 (E_RNA) where: Base-Base interactions energy: -215.718 where: short stacking energy: -92.933 Base-Backbone interact. energy: -0.470 local terms energy: -114.823736 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -254.643785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.643785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.643785 (E_RNA) where: Base-Base interactions energy: -150.129 where: short stacking energy: -72.476 Base-Backbone interact. energy: -0.707 local terms energy: -106.908208 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -16.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -241.450593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.450593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.450593 (E_RNA) where: Base-Base interactions energy: -146.048 where: short stacking energy: -62.274 Base-Backbone interact. energy: -0.586 local terms energy: -94.816411 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -11.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -200.125839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.125839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.125839 (E_RNA) where: Base-Base interactions energy: -122.506 where: short stacking energy: -72.685 Base-Backbone interact. energy: -0.102 local terms energy: -77.517375 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -1.670 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -205.653694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.653694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.653694 (E_RNA) where: Base-Base interactions energy: -117.898 where: short stacking energy: -63.685 Base-Backbone interact. energy: -0.929 local terms energy: -89.539443 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -6.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.713 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -189.710608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.710608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.710608 (E_RNA) where: Base-Base interactions energy: -106.266 where: short stacking energy: -53.209 Base-Backbone interact. energy: 0.813 local terms energy: -84.257832 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -6.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -111.500863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.500863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.500863 (E_RNA) where: Base-Base interactions energy: -34.455 where: short stacking energy: -32.580 Base-Backbone interact. energy: 1.207 local terms energy: -78.608204 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -378.491445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.491445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.491445 (E_RNA) where: Base-Base interactions energy: -258.302 where: short stacking energy: -106.426 Base-Backbone interact. energy: -0.688 local terms energy: -119.502135 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -390.761032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.761032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.761032 (E_RNA) where: Base-Base interactions energy: -268.508 where: short stacking energy: -106.674 Base-Backbone interact. energy: -0.299 local terms energy: -121.954466 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -351.964278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.964278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.964278 (E_RNA) where: Base-Base interactions energy: -240.647 where: short stacking energy: -103.928 Base-Backbone interact. energy: -0.791 local terms energy: -110.714881 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -311.165815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.165815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.165815 (E_RNA) where: Base-Base interactions energy: -197.278 where: short stacking energy: -81.813 Base-Backbone interact. energy: -0.794 local terms energy: -113.094289 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -21.367 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: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -258.532688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.532688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.532688 (E_RNA) where: Base-Base interactions energy: -154.787 where: short stacking energy: -86.770 Base-Backbone interact. energy: -0.969 local terms energy: -102.777112 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -16.597 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -238.684382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.684382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.684382 (E_RNA) where: Base-Base interactions energy: -141.326 where: short stacking energy: -75.148 Base-Backbone interact. energy: 0.017 local terms energy: -98.018720 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -15.412 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: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -213.704159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.704159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.704159 (E_RNA) where: Base-Base interactions energy: -133.348 where: short stacking energy: -63.602 Base-Backbone interact. energy: -0.257 local terms energy: -80.099186 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -17.886 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -184.058226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.058226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.058226 (E_RNA) where: Base-Base interactions energy: -108.191 where: short stacking energy: -49.843 Base-Backbone interact. energy: -1.052 local terms energy: -74.814754 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -6.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -180.116665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.116665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.116665 (E_RNA) where: Base-Base interactions energy: -96.369 where: short stacking energy: -52.821 Base-Backbone interact. energy: 1.714 local terms energy: -85.461733 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -12.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -132.467702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.467702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.467702 (E_RNA) where: Base-Base interactions energy: -55.144 where: short stacking energy: -40.992 Base-Backbone interact. energy: 1.440 local terms energy: -78.762980 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: 5.012 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: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -408.708831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.708831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.708831 (E_RNA) where: Base-Base interactions energy: -289.404 where: short stacking energy: -107.068 Base-Backbone interact. energy: -0.188 local terms energy: -119.899695 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -387.660931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.660931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.660931 (E_RNA) where: Base-Base interactions energy: -268.176 where: short stacking energy: -117.484 Base-Backbone interact. energy: 0.131 local terms energy: -119.615795 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -359.404761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.404761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.404761 (E_RNA) where: Base-Base interactions energy: -241.495 where: short stacking energy: -102.414 Base-Backbone interact. energy: -0.171 local terms energy: -117.738842 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -314.147885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.147885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.147885 (E_RNA) where: Base-Base interactions energy: -216.182 where: short stacking energy: -93.287 Base-Backbone interact. energy: 0.147 local terms energy: -98.991452 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -251.269349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.269349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.269349 (E_RNA) where: Base-Base interactions energy: -152.020 where: short stacking energy: -68.835 Base-Backbone interact. energy: 1.815 local terms energy: -101.064073 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -211.060046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.060046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.060046 (E_RNA) where: Base-Base interactions energy: -127.950 where: short stacking energy: -63.102 Base-Backbone interact. energy: -0.721 local terms energy: -82.388812 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -211.502962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.502962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.502962 (E_RNA) where: Base-Base interactions energy: -132.740 where: short stacking energy: -68.461 Base-Backbone interact. energy: -0.101 local terms energy: -78.662505 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -11.374 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -206.727689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.727689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.727689 (E_RNA) where: Base-Base interactions energy: -117.560 where: short stacking energy: -62.948 Base-Backbone interact. energy: -0.233 local terms energy: -89.204117 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -11.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -178.599907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.599907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.599907 (E_RNA) where: Base-Base interactions energy: -95.362 where: short stacking energy: -49.684 Base-Backbone interact. energy: -1.813 local terms energy: -82.170026 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -115.005858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.005858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.005858 (E_RNA) where: Base-Base interactions energy: -47.526 where: short stacking energy: -23.281 Base-Backbone interact. energy: -0.534 local terms energy: -70.521552 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: 6.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.576 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -401.921934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.921934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.921934 (E_RNA) where: Base-Base interactions energy: -275.803 where: short stacking energy: -107.300 Base-Backbone interact. energy: -0.094 local terms energy: -126.025276 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -19.764 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: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -375.323285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.323285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.323285 (E_RNA) where: Base-Base interactions energy: -254.095 where: short stacking energy: -106.766 Base-Backbone interact. energy: -0.608 local terms energy: -120.619527 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -347.700023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.700023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.700023 (E_RNA) where: Base-Base interactions energy: -234.524 where: short stacking energy: -100.358 Base-Backbone interact. energy: -0.460 local terms energy: -112.716520 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -307.728850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.728850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.728850 (E_RNA) where: Base-Base interactions energy: -209.111 where: short stacking energy: -88.694 Base-Backbone interact. energy: -0.878 local terms energy: -98.361512 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -256.401704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.401704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.401704 (E_RNA) where: Base-Base interactions energy: -150.749 where: short stacking energy: -74.852 Base-Backbone interact. energy: -1.681 local terms energy: -103.971883 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -21.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -207.127711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.127711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.127711 (E_RNA) where: Base-Base interactions energy: -119.741 where: short stacking energy: -56.550 Base-Backbone interact. energy: 0.526 local terms energy: -87.912841 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -8.377 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: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -207.464390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.464390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.464390 (E_RNA) where: Base-Base interactions energy: -110.955 where: short stacking energy: -66.840 Base-Backbone interact. energy: -0.486 local terms energy: -96.023004 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -14.911 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: 213 Temperature: 1.250000 Total energy: -191.279783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.279783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.279783 (E_RNA) where: Base-Base interactions energy: -115.002 where: short stacking energy: -58.169 Base-Backbone interact. energy: 0.966 local terms energy: -77.244068 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -10.842 flat angles P-C4'-P energy: -15.996 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: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -226.785258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.785258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.785258 (E_RNA) where: Base-Base interactions energy: -133.275 where: short stacking energy: -55.918 Base-Backbone interact. energy: -0.927 local terms energy: -92.583019 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -123.532317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.532317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.532317 (E_RNA) where: Base-Base interactions energy: -54.241 where: short stacking energy: -31.961 Base-Backbone interact. energy: 0.096 local terms energy: -69.387757 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: 6.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -414.269966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.269966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.269966 (E_RNA) where: Base-Base interactions energy: -285.070 where: short stacking energy: -111.592 Base-Backbone interact. energy: -0.348 local terms energy: -128.851814 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -361.068062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.068062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.068062 (E_RNA) where: Base-Base interactions energy: -245.189 where: short stacking energy: -105.682 Base-Backbone interact. energy: -0.376 local terms energy: -115.503095 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -331.948038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.948038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.948038 (E_RNA) where: Base-Base interactions energy: -224.759 where: short stacking energy: -97.378 Base-Backbone interact. energy: -0.094 local terms energy: -107.094974 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -346.818970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.818970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.818970 (E_RNA) where: Base-Base interactions energy: -247.495 where: short stacking energy: -92.719 Base-Backbone interact. energy: -0.255 local terms energy: -102.143149 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -244.244710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.244710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.244710 (E_RNA) where: Base-Base interactions energy: -149.831 where: short stacking energy: -77.759 Base-Backbone interact. energy: -0.293 local terms energy: -94.120195 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -212.607203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.607203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.607203 (E_RNA) where: Base-Base interactions energy: -117.967 where: short stacking energy: -49.982 Base-Backbone interact. energy: -0.819 local terms energy: -94.284275 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -10.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -195.452235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.452235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.452235 (E_RNA) where: Base-Base interactions energy: -110.405 where: short stacking energy: -63.645 Base-Backbone interact. energy: -1.084 local terms energy: -85.041588 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -12.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -192.244359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.244359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.244359 (E_RNA) where: Base-Base interactions energy: -103.855 where: short stacking energy: -57.933 Base-Backbone interact. energy: 0.565 local terms energy: -89.359440 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -9.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -183.636861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.636861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.636861 (E_RNA) where: Base-Base interactions energy: -96.659 where: short stacking energy: -46.256 Base-Backbone interact. energy: -0.853 local terms energy: -86.294498 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -15.251 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: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -116.017706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.017706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.017706 (E_RNA) where: Base-Base interactions energy: -44.133 where: short stacking energy: -38.862 Base-Backbone interact. energy: 1.226 local terms energy: -73.301431 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: 0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -412.966570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.966570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.966570 (E_RNA) where: Base-Base interactions energy: -286.436 where: short stacking energy: -109.169 Base-Backbone interact. energy: -0.291 local terms energy: -126.240111 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -29.569 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: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -364.838957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.838957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.838957 (E_RNA) where: Base-Base interactions energy: -247.044 where: short stacking energy: -102.607 Base-Backbone interact. energy: -1.714 local terms energy: -116.151972 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -19.080 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: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -311.898271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.898271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.898271 (E_RNA) where: Base-Base interactions energy: -206.586 where: short stacking energy: -88.581 Base-Backbone interact. energy: 0.361 local terms energy: -105.673431 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -356.124446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.124446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.124446 (E_RNA) where: Base-Base interactions energy: -259.776 where: short stacking energy: -100.852 Base-Backbone interact. energy: -0.993 local terms energy: -96.619973 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -10.335 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: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -247.067991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.067991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.067991 (E_RNA) where: Base-Base interactions energy: -153.230 where: short stacking energy: -74.083 Base-Backbone interact. energy: -0.139 local terms energy: -93.699055 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -216.240428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.240428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.240428 (E_RNA) where: Base-Base interactions energy: -121.903 where: short stacking energy: -67.559 Base-Backbone interact. energy: -0.320 local terms energy: -94.039086 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -11.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -195.509095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.509095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.509095 (E_RNA) where: Base-Base interactions energy: -102.367 where: short stacking energy: -63.972 Base-Backbone interact. energy: -0.106 local terms energy: -93.839202 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -184.938813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.938813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.938813 (E_RNA) where: Base-Base interactions energy: -100.676 where: short stacking energy: -62.460 Base-Backbone interact. energy: 0.246 local terms energy: -84.508832 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -7.168 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: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -175.040035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.040035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.040035 (E_RNA) where: Base-Base interactions energy: -100.240 where: short stacking energy: -50.206 Base-Backbone interact. energy: -0.315 local terms energy: -75.854737 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -118.558082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.558082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.558082 (E_RNA) where: Base-Base interactions energy: -47.352 where: short stacking energy: -34.031 Base-Backbone interact. energy: 0.358 local terms energy: -71.896134 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -15.640 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: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -377.682264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.682264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.682264 (E_RNA) where: Base-Base interactions energy: -247.484 where: short stacking energy: -112.240 Base-Backbone interact. energy: -1.959 local terms energy: -128.239801 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -406.494740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.494740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.494740 (E_RNA) where: Base-Base interactions energy: -280.245 where: short stacking energy: -111.869 Base-Backbone interact. energy: -0.152 local terms energy: -126.663108 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -347.232820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.232820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.232820 (E_RNA) where: Base-Base interactions energy: -241.957 where: short stacking energy: -87.124 Base-Backbone interact. energy: 0.158 local terms energy: -105.432872 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -323.477654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.477654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.477654 (E_RNA) where: Base-Base interactions energy: -204.496 where: short stacking energy: -86.843 Base-Backbone interact. energy: -0.062 local terms energy: -118.919286 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -259.419537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.419537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.419537 (E_RNA) where: Base-Base interactions energy: -160.811 where: short stacking energy: -80.784 Base-Backbone interact. energy: -0.102 local terms energy: -98.506092 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -11.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -216.719772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.719772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.719772 (E_RNA) where: Base-Base interactions energy: -120.461 where: short stacking energy: -73.380 Base-Backbone interact. energy: -0.216 local terms energy: -96.042851 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -193.937643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.937643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.937643 (E_RNA) where: Base-Base interactions energy: -102.414 where: short stacking energy: -58.066 Base-Backbone interact. energy: -0.062 local terms energy: -91.601045 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -11.324 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: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -184.021571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.021571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.021571 (E_RNA) where: Base-Base interactions energy: -99.301 where: short stacking energy: -55.309 Base-Backbone interact. energy: -0.344 local terms energy: -84.376820 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -5.243 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: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -183.085038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.085038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.085038 (E_RNA) where: Base-Base interactions energy: -117.737 where: short stacking energy: -48.106 Base-Backbone interact. energy: 0.479 local terms energy: -65.827162 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: 1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -116.929641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.929641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.929641 (E_RNA) where: Base-Base interactions energy: -26.125 where: short stacking energy: -23.088 Base-Backbone interact. energy: 0.625 local terms energy: -91.777083 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -390.250455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.250455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.250455 (E_RNA) where: Base-Base interactions energy: -258.720 where: short stacking energy: -113.256 Base-Backbone interact. energy: -1.391 local terms energy: -130.188114 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -392.759022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.759022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.759022 (E_RNA) where: Base-Base interactions energy: -274.441 where: short stacking energy: -107.960 Base-Backbone interact. energy: 0.098 local terms energy: -118.415979 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -352.046055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.046055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.046055 (E_RNA) where: Base-Base interactions energy: -239.866 where: short stacking energy: -96.688 Base-Backbone interact. energy: -0.145 local terms energy: -112.034633 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -289.759733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.759733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.759733 (E_RNA) where: Base-Base interactions energy: -182.806 where: short stacking energy: -88.614 Base-Backbone interact. energy: -0.086 local terms energy: -109.299108 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -251.782393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.782393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.782393 (E_RNA) where: Base-Base interactions energy: -160.224 where: short stacking energy: -77.627 Base-Backbone interact. energy: -2.004 local terms energy: -89.775996 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -221.912555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.912555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.912555 (E_RNA) where: Base-Base interactions energy: -132.746 where: short stacking energy: -64.027 Base-Backbone interact. energy: -0.229 local terms energy: -88.940442 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -207.696722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.696722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.696722 (E_RNA) where: Base-Base interactions energy: -117.237 where: short stacking energy: -58.874 Base-Backbone interact. energy: -0.523 local terms energy: -90.152340 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -184.577311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.577311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.577311 (E_RNA) where: Base-Base interactions energy: -108.039 where: short stacking energy: -52.988 Base-Backbone interact. energy: -1.446 local terms energy: -75.228850 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -182.142281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.142281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.142281 (E_RNA) where: Base-Base interactions energy: -93.448 where: short stacking energy: -46.448 Base-Backbone interact. energy: 1.044 local terms energy: -89.738127 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -5.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -107.024485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.024485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.024485 (E_RNA) where: Base-Base interactions energy: -39.269 where: short stacking energy: -39.269 Base-Backbone interact. energy: -1.797 local terms energy: -66.194805 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -385.491767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.491767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.491767 (E_RNA) where: Base-Base interactions energy: -265.592 where: short stacking energy: -110.337 Base-Backbone interact. energy: -0.479 local terms energy: -119.420448 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -408.939997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.939997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.939997 (E_RNA) where: Base-Base interactions energy: -282.454 where: short stacking energy: -109.749 Base-Backbone interact. energy: -0.747 local terms energy: -125.739100 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -30.806 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: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -355.967793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.967793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.967793 (E_RNA) where: Base-Base interactions energy: -247.157 where: short stacking energy: -87.724 Base-Backbone interact. energy: -0.181 local terms energy: -108.629505 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -22.929 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: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -284.589711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.589711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.589711 (E_RNA) where: Base-Base interactions energy: -187.928 where: short stacking energy: -78.688 Base-Backbone interact. energy: -0.346 local terms energy: -96.315643 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -245.817985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.817985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.817985 (E_RNA) where: Base-Base interactions energy: -162.963 where: short stacking energy: -70.489 Base-Backbone interact. energy: -0.346 local terms energy: -82.508221 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -218.518225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.518225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.518225 (E_RNA) where: Base-Base interactions energy: -125.749 where: short stacking energy: -53.201 Base-Backbone interact. energy: 0.058 local terms energy: -93.943036 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -9.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -209.515968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.515968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.515968 (E_RNA) where: Base-Base interactions energy: -113.704 where: short stacking energy: -61.048 Base-Backbone interact. energy: -1.485 local terms energy: -95.009727 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -183.500903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.500903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.500903 (E_RNA) where: Base-Base interactions energy: -96.534 where: short stacking energy: -48.426 Base-Backbone interact. energy: 2.057 local terms energy: -90.042434 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -15.179 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: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -189.230532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.230532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.230532 (E_RNA) where: Base-Base interactions energy: -115.515 where: short stacking energy: -61.598 Base-Backbone interact. energy: -0.169 local terms energy: -73.545936 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -6.027 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -116.097681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.097681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.097681 (E_RNA) where: Base-Base interactions energy: -35.300 where: short stacking energy: -35.227 Base-Backbone interact. energy: -0.279 local terms energy: -80.928717 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -379.505253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.505253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.505253 (E_RNA) where: Base-Base interactions energy: -264.781 where: short stacking energy: -111.314 Base-Backbone interact. energy: -0.440 local terms energy: -114.284734 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -416.621879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.621879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.621879 (E_RNA) where: Base-Base interactions energy: -282.853 where: short stacking energy: -121.405 Base-Backbone interact. energy: -0.628 local terms energy: -133.140049 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -345.169633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.169633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.169633 (E_RNA) where: Base-Base interactions energy: -245.388 where: short stacking energy: -96.564 Base-Backbone interact. energy: -0.206 local terms energy: -99.662659 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -281.641653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.641653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.641653 (E_RNA) where: Base-Base interactions energy: -174.503 where: short stacking energy: -83.313 Base-Backbone interact. energy: -0.232 local terms energy: -106.907329 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -13.079 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: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -248.920113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.920113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.920113 (E_RNA) where: Base-Base interactions energy: -148.431 where: short stacking energy: -79.066 Base-Backbone interact. energy: -0.436 local terms energy: -100.053205 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -17.946 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: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -218.299237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.299237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.299237 (E_RNA) where: Base-Base interactions energy: -118.324 where: short stacking energy: -68.673 Base-Backbone interact. energy: -0.015 local terms energy: -99.959993 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -14.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -243.037749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.037749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.037749 (E_RNA) where: Base-Base interactions energy: -147.352 where: short stacking energy: -70.122 Base-Backbone interact. energy: -0.982 local terms energy: -95.116075 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -196.885757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.885757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.885757 (E_RNA) where: Base-Base interactions energy: -112.295 where: short stacking energy: -49.662 Base-Backbone interact. energy: -1.706 local terms energy: -82.885162 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -191.399508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.399508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.399508 (E_RNA) where: Base-Base interactions energy: -98.734 where: short stacking energy: -48.584 Base-Backbone interact. energy: -0.329 local terms energy: -93.283433 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -103.609226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.609226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.609226 (E_RNA) where: Base-Base interactions energy: -37.004 where: short stacking energy: -36.028 Base-Backbone interact. energy: -0.897 local terms energy: -65.707296 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -415.172598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.172598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.172598 (E_RNA) where: Base-Base interactions energy: -283.630 where: short stacking energy: -122.938 Base-Backbone interact. energy: -0.089 local terms energy: -131.453959 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -35.653 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: 220 Temperature: 0.950000 Total energy: -376.395054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.395054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.395054 (E_RNA) where: Base-Base interactions energy: -258.749 where: short stacking energy: -107.498 Base-Backbone interact. energy: -1.764 local terms energy: -116.064122 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -391.436516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.436516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.436516 (E_RNA) where: Base-Base interactions energy: -275.015 where: short stacking energy: -108.152 Base-Backbone interact. energy: -0.113 local terms energy: -116.832316 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -278.610848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.610848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.610848 (E_RNA) where: Base-Base interactions energy: -179.393 where: short stacking energy: -75.607 Base-Backbone interact. energy: -0.195 local terms energy: -99.022207 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -12.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -245.982587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.982587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.982587 (E_RNA) where: Base-Base interactions energy: -145.032 where: short stacking energy: -80.216 Base-Backbone interact. energy: 0.781 local terms energy: -101.731543 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -265.014171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.014171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.014171 (E_RNA) where: Base-Base interactions energy: -170.482 where: short stacking energy: -82.322 Base-Backbone interact. energy: -0.712 local terms energy: -93.820028 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -211.164268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.164268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.164268 (E_RNA) where: Base-Base interactions energy: -133.631 where: short stacking energy: -65.097 Base-Backbone interact. energy: -0.386 local terms energy: -77.147339 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -15.174 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: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -224.169073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.169073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.169073 (E_RNA) where: Base-Base interactions energy: -143.426 where: short stacking energy: -73.399 Base-Backbone interact. energy: -0.602 local terms energy: -80.312435 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -181.083959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.083959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.083959 (E_RNA) where: Base-Base interactions energy: -96.946 where: short stacking energy: -51.230 Base-Backbone interact. energy: -0.455 local terms energy: -83.683117 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -11.793 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -113.873217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.873217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.873217 (E_RNA) where: Base-Base interactions energy: -52.427 where: short stacking energy: -36.973 Base-Backbone interact. energy: 7.270 local terms energy: -68.716023 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -4.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -414.755264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.755264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.755264 (E_RNA) where: Base-Base interactions energy: -286.024 where: short stacking energy: -113.031 Base-Backbone interact. energy: -0.089 local terms energy: -128.642616 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -394.071651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.071651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.071651 (E_RNA) where: Base-Base interactions energy: -278.060 where: short stacking energy: -106.036 Base-Backbone interact. energy: -0.830 local terms energy: -117.615290 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -355.679579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.679579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.679579 (E_RNA) where: Base-Base interactions energy: -243.355 where: short stacking energy: -102.269 Base-Backbone interact. energy: -0.447 local terms energy: -111.878313 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -14.921 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: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -280.896791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.896791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.896791 (E_RNA) where: Base-Base interactions energy: -177.455 where: short stacking energy: -88.045 Base-Backbone interact. energy: -0.316 local terms energy: -104.025617 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -249.464734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.464734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.464734 (E_RNA) where: Base-Base interactions energy: -158.603 where: short stacking energy: -71.556 Base-Backbone interact. energy: -0.374 local terms energy: -90.487348 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -12.837 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: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -239.720882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.720882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.720882 (E_RNA) where: Base-Base interactions energy: -148.185 where: short stacking energy: -76.994 Base-Backbone interact. energy: -0.936 local terms energy: -90.599327 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -12.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -232.333364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.333364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.333364 (E_RNA) where: Base-Base interactions energy: -149.023 where: short stacking energy: -64.668 Base-Backbone interact. energy: -0.354 local terms energy: -82.955881 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -9.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -195.113392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.113392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.113392 (E_RNA) where: Base-Base interactions energy: -114.576 where: short stacking energy: -48.119 Base-Backbone interact. energy: -0.565 local terms energy: -79.973054 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -210.848160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.848160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.848160 (E_RNA) where: Base-Base interactions energy: -123.326 where: short stacking energy: -44.150 Base-Backbone interact. energy: -1.188 local terms energy: -86.334262 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -11.030 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: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -133.522672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.522672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.522672 (E_RNA) where: Base-Base interactions energy: -56.593 where: short stacking energy: -43.803 Base-Backbone interact. energy: 1.603 local terms energy: -78.531950 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -3.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -417.896895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.896895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.896895 (E_RNA) where: Base-Base interactions energy: -289.589 where: short stacking energy: -115.311 Base-Backbone interact. energy: -0.063 local terms energy: -128.245296 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -16.404 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: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -377.422694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.422694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.422694 (E_RNA) where: Base-Base interactions energy: -264.597 where: short stacking energy: -95.026 Base-Backbone interact. energy: -0.711 local terms energy: -112.113917 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -26.151 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: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -370.724874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.724874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.724874 (E_RNA) where: Base-Base interactions energy: -266.131 where: short stacking energy: -105.082 Base-Backbone interact. energy: -0.392 local terms energy: -104.201765 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -21.657 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: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -283.841279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.841279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.841279 (E_RNA) where: Base-Base interactions energy: -172.545 where: short stacking energy: -81.437 Base-Backbone interact. energy: -0.028 local terms energy: -111.268622 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -226.361450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.361450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.361450 (E_RNA) where: Base-Base interactions energy: -143.168 where: short stacking energy: -64.439 Base-Backbone interact. energy: -0.278 local terms energy: -83.094413 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -7.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -230.937100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.937100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.937100 (E_RNA) where: Base-Base interactions energy: -143.897 where: short stacking energy: -63.395 Base-Backbone interact. energy: -0.275 local terms energy: -86.765533 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -3.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -201.257343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.257343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.257343 (E_RNA) where: Base-Base interactions energy: -107.258 where: short stacking energy: -47.489 Base-Backbone interact. energy: 1.071 local terms energy: -95.195950 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -226.322416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.322416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.322416 (E_RNA) where: Base-Base interactions energy: -133.968 where: short stacking energy: -62.665 Base-Backbone interact. energy: -0.517 local terms energy: -91.837215 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -180.541447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.541447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.541447 (E_RNA) where: Base-Base interactions energy: -99.914 where: short stacking energy: -55.563 Base-Backbone interact. energy: 2.220 local terms energy: -83.417496 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -118.853430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.853430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.853430 (E_RNA) where: Base-Base interactions energy: -45.371 where: short stacking energy: -42.197 Base-Backbone interact. energy: -0.384 local terms energy: -73.101229 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -3.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -402.221026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.221026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.221026 (E_RNA) where: Base-Base interactions energy: -283.423 where: short stacking energy: -105.582 Base-Backbone interact. energy: -0.342 local terms energy: -118.455766 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -370.332815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.332815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.332815 (E_RNA) where: Base-Base interactions energy: -245.006 where: short stacking energy: -111.202 Base-Backbone interact. energy: -0.334 local terms energy: -124.992512 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -26.386 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: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -368.633222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.633222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.633222 (E_RNA) where: Base-Base interactions energy: -262.816 where: short stacking energy: -100.843 Base-Backbone interact. energy: -0.065 local terms energy: -105.752516 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -290.233454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.233454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.233454 (E_RNA) where: Base-Base interactions energy: -199.132 where: short stacking energy: -90.060 Base-Backbone interact. energy: -1.211 local terms energy: -89.890568 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -12.530 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: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -241.478073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.478073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.478073 (E_RNA) where: Base-Base interactions energy: -142.877 where: short stacking energy: -74.912 Base-Backbone interact. energy: -1.147 local terms energy: -97.454511 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -14.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -235.227631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.227631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.227631 (E_RNA) where: Base-Base interactions energy: -142.196 where: short stacking energy: -71.963 Base-Backbone interact. energy: -0.187 local terms energy: -97.883117 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -11.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -198.248858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.248858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.248858 (E_RNA) where: Base-Base interactions energy: -119.348 where: short stacking energy: -66.982 Base-Backbone interact. energy: 0.796 local terms energy: -79.724146 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -9.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -193.801850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.801850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.801850 (E_RNA) where: Base-Base interactions energy: -103.488 where: short stacking energy: -57.241 Base-Backbone interact. energy: -0.098 local terms energy: -92.053030 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -183.445466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.445466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.445466 (E_RNA) where: Base-Base interactions energy: -95.768 where: short stacking energy: -45.004 Base-Backbone interact. energy: -2.718 local terms energy: -84.959787 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -14.838 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: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -125.000331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.000331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.000331 (E_RNA) where: Base-Base interactions energy: -55.945 where: short stacking energy: -35.291 Base-Backbone interact. energy: -0.488 local terms energy: -68.567425 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -13.944 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -406.953949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.953949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.953949 (E_RNA) where: Base-Base interactions energy: -272.433 where: short stacking energy: -98.827 Base-Backbone interact. energy: -1.560 local terms energy: -133.256270 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -365.099732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.099732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.099732 (E_RNA) where: Base-Base interactions energy: -245.933 where: short stacking energy: -111.386 Base-Backbone interact. energy: -0.039 local terms energy: -119.127305 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -26.529 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: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -375.858674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.858674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.858674 (E_RNA) where: Base-Base interactions energy: -253.424 where: short stacking energy: -104.622 Base-Backbone interact. energy: -0.157 local terms energy: -122.277614 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -311.408767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.408767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.408767 (E_RNA) where: Base-Base interactions energy: -203.566 where: short stacking energy: -86.749 Base-Backbone interact. energy: -0.482 local terms energy: -107.360577 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -16.822 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: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -262.243739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.243739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.243739 (E_RNA) where: Base-Base interactions energy: -176.629 where: short stacking energy: -84.309 Base-Backbone interact. energy: -0.879 local terms energy: -86.189653 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -222.457802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.457802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.457802 (E_RNA) where: Base-Base interactions energy: -122.472 where: short stacking energy: -67.831 Base-Backbone interact. energy: -0.158 local terms energy: -99.827216 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -14.459 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: 224 Temperature: 1.200000 Total energy: -206.595590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.595590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.595590 (E_RNA) where: Base-Base interactions energy: -118.171 where: short stacking energy: -64.476 Base-Backbone interact. energy: -0.148 local terms energy: -88.277003 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -193.163405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.163405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.163405 (E_RNA) where: Base-Base interactions energy: -117.390 where: short stacking energy: -51.116 Base-Backbone interact. energy: 0.536 local terms energy: -76.778791 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -4.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -127.131629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.131629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.131629 (E_RNA) where: Base-Base interactions energy: -53.999 where: short stacking energy: -37.207 Base-Backbone interact. energy: 0.950 local terms energy: -74.887083 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -173.727153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.727153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.727153 (E_RNA) where: Base-Base interactions energy: -89.963 where: short stacking energy: -44.692 Base-Backbone interact. energy: -0.238 local terms energy: -83.526869 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -408.288310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.288310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.288310 (E_RNA) where: Base-Base interactions energy: -289.040 where: short stacking energy: -104.961 Base-Backbone interact. energy: -0.816 local terms energy: -118.432589 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -406.362885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.362885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.362885 (E_RNA) where: Base-Base interactions energy: -283.499 where: short stacking energy: -112.069 Base-Backbone interact. energy: 0.583 local terms energy: -123.446851 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -29.920 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: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -356.714110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.714110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.714110 (E_RNA) where: Base-Base interactions energy: -249.884 where: short stacking energy: -100.733 Base-Backbone interact. energy: 0.606 local terms energy: -107.435772 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -305.346084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.346084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.346084 (E_RNA) where: Base-Base interactions energy: -187.679 where: short stacking energy: -97.771 Base-Backbone interact. energy: 0.225 local terms energy: -117.892211 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -277.543256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.543256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.543256 (E_RNA) where: Base-Base interactions energy: -178.505 where: short stacking energy: -81.548 Base-Backbone interact. energy: -0.776 local terms energy: -98.261990 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -195.107739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.107739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.107739 (E_RNA) where: Base-Base interactions energy: -113.382 where: short stacking energy: -58.578 Base-Backbone interact. energy: -0.327 local terms energy: -81.398549 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -1.936 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: 225 Temperature: 1.200000 Total energy: -212.455451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.455451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.455451 (E_RNA) where: Base-Base interactions energy: -122.499 where: short stacking energy: -72.834 Base-Backbone interact. energy: -1.158 local terms energy: -88.797812 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -15.648 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: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -187.068822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.068822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.068822 (E_RNA) where: Base-Base interactions energy: -110.180 where: short stacking energy: -55.472 Base-Backbone interact. energy: -0.059 local terms energy: -76.829516 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -5.824 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: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -139.342824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.342824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.342824 (E_RNA) where: Base-Base interactions energy: -57.935 where: short stacking energy: -41.855 Base-Backbone interact. energy: 1.555 local terms energy: -82.962342 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -9.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -174.676533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.676533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.676533 (E_RNA) where: Base-Base interactions energy: -100.222 where: short stacking energy: -57.388 Base-Backbone interact. energy: 0.887 local terms energy: -75.341682 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -9.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -414.512971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.512971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.512971 (E_RNA) where: Base-Base interactions energy: -296.690 where: short stacking energy: -108.654 Base-Backbone interact. energy: -0.654 local terms energy: -117.169259 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -389.840967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.840967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.840967 (E_RNA) where: Base-Base interactions energy: -268.330 where: short stacking energy: -103.930 Base-Backbone interact. energy: -0.008 local terms energy: -121.503562 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -31.118 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: 226 Temperature: 1.000000 Total energy: -358.916898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.916898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.916898 (E_RNA) where: Base-Base interactions energy: -239.869 where: short stacking energy: -102.241 Base-Backbone interact. energy: -0.370 local terms energy: -118.678206 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -26.827 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: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -303.327415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.327415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.327415 (E_RNA) where: Base-Base interactions energy: -200.628 where: short stacking energy: -72.204 Base-Backbone interact. energy: 2.399 local terms energy: -105.099093 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -18.153 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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -283.229423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.229423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.229423 (E_RNA) where: Base-Base interactions energy: -177.202 where: short stacking energy: -79.673 Base-Backbone interact. energy: -0.482 local terms energy: -105.545905 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -204.604603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.604603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.604603 (E_RNA) where: Base-Base interactions energy: -124.198 where: short stacking energy: -56.791 Base-Backbone interact. energy: -0.312 local terms energy: -80.094830 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -225.952143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.952143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.952143 (E_RNA) where: Base-Base interactions energy: -130.379 where: short stacking energy: -53.630 Base-Backbone interact. energy: -1.606 local terms energy: -93.967969 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -9.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -192.692006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.692006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.692006 (E_RNA) where: Base-Base interactions energy: -107.604 where: short stacking energy: -59.638 Base-Backbone interact. energy: -0.157 local terms energy: -84.930205 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -175.769135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.769135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.769135 (E_RNA) where: Base-Base interactions energy: -95.747 where: short stacking energy: -49.983 Base-Backbone interact. energy: -0.804 local terms energy: -79.218327 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -124.917436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.917436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.917436 (E_RNA) where: Base-Base interactions energy: -48.382 where: short stacking energy: -48.382 Base-Backbone interact. energy: -0.272 local terms energy: -76.263518 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -417.472988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.472988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.472988 (E_RNA) where: Base-Base interactions energy: -285.762 where: short stacking energy: -104.874 Base-Backbone interact. energy: -0.185 local terms energy: -131.525579 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -396.858620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.858620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.858620 (E_RNA) where: Base-Base interactions energy: -263.234 where: short stacking energy: -115.425 Base-Backbone interact. energy: -0.656 local terms energy: -132.968138 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -32.174 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: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -343.527353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.527353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.527353 (E_RNA) where: Base-Base interactions energy: -231.555 where: short stacking energy: -101.525 Base-Backbone interact. energy: -0.412 local terms energy: -111.559677 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -12.228 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -326.465417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.465417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.465417 (E_RNA) where: Base-Base interactions energy: -215.272 where: short stacking energy: -88.843 Base-Backbone interact. energy: -1.253 local terms energy: -109.939866 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -20.088 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: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -263.953716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.953716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.953716 (E_RNA) where: Base-Base interactions energy: -164.198 where: short stacking energy: -71.347 Base-Backbone interact. energy: -0.501 local terms energy: -99.254611 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -8.445 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: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -197.526961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.526961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.526961 (E_RNA) where: Base-Base interactions energy: -112.681 where: short stacking energy: -67.886 Base-Backbone interact. energy: 0.157 local terms energy: -85.869403 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -210.540301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.540301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.540301 (E_RNA) where: Base-Base interactions energy: -120.425 where: short stacking energy: -56.806 Base-Backbone interact. energy: -0.689 local terms energy: -89.425772 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -10.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -191.339591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.339591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.339591 (E_RNA) where: Base-Base interactions energy: -102.558 where: short stacking energy: -50.627 Base-Backbone interact. energy: -0.248 local terms energy: -88.533163 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -176.354965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.354965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.354965 (E_RNA) where: Base-Base interactions energy: -96.297 where: short stacking energy: -48.088 Base-Backbone interact. energy: -0.550 local terms energy: -79.508643 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -113.715985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.715985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.715985 (E_RNA) where: Base-Base interactions energy: -35.983 where: short stacking energy: -35.983 Base-Backbone interact. energy: -0.095 local terms energy: -77.638688 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -401.987133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.987133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.987133 (E_RNA) where: Base-Base interactions energy: -274.774 where: short stacking energy: -103.148 Base-Backbone interact. energy: -0.224 local terms energy: -126.989284 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -34.206 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: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -399.044410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.044410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.044410 (E_RNA) where: Base-Base interactions energy: -270.853 where: short stacking energy: -113.690 Base-Backbone interact. energy: -2.347 local terms energy: -125.844220 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -17.490 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -361.775374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.775374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.775374 (E_RNA) where: Base-Base interactions energy: -246.857 where: short stacking energy: -99.446 Base-Backbone interact. energy: -0.614 local terms energy: -114.305014 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -301.616964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.616964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.616964 (E_RNA) where: Base-Base interactions energy: -205.975 where: short stacking energy: -84.461 Base-Backbone interact. energy: -0.244 local terms energy: -95.398475 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -252.935012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.935012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.935012 (E_RNA) where: Base-Base interactions energy: -176.286 where: short stacking energy: -71.081 Base-Backbone interact. energy: 6.148 local terms energy: -82.797064 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -207.291911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.291911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.291911 (E_RNA) where: Base-Base interactions energy: -120.252 where: short stacking energy: -61.204 Base-Backbone interact. energy: -0.292 local terms energy: -86.747835 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -199.554710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.554710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.554710 (E_RNA) where: Base-Base interactions energy: -113.995 where: short stacking energy: -48.906 Base-Backbone interact. energy: -0.627 local terms energy: -84.932323 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -1.333 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: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -188.774173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.774173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.774173 (E_RNA) where: Base-Base interactions energy: -98.064 where: short stacking energy: -48.052 Base-Backbone interact. energy: -0.320 local terms energy: -90.390485 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -7.681 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: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -120.917081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.917081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.917081 (E_RNA) where: Base-Base interactions energy: -43.317 where: short stacking energy: -40.367 Base-Backbone interact. energy: 1.002 local terms energy: -78.601300 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -4.363 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: 228 Temperature: 1.350000 Total energy: -130.383131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.383131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.383131 (E_RNA) where: Base-Base interactions energy: -65.941 where: short stacking energy: -41.475 Base-Backbone interact. energy: -0.212 local terms energy: -64.229809 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -11.083 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -414.571484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.571484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.571484 (E_RNA) where: Base-Base interactions energy: -284.647 where: short stacking energy: -115.415 Base-Backbone interact. energy: -0.956 local terms energy: -128.968627 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -411.579918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.579918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.579918 (E_RNA) where: Base-Base interactions energy: -283.409 where: short stacking energy: -107.928 Base-Backbone interact. energy: -1.024 local terms energy: -127.146657 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -17.690 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: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -359.116255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.116255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.116255 (E_RNA) where: Base-Base interactions energy: -248.036 where: short stacking energy: -89.395 Base-Backbone interact. energy: -0.232 local terms energy: -110.848144 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -265.296613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.296613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.296613 (E_RNA) where: Base-Base interactions energy: -176.863 where: short stacking energy: -70.991 Base-Backbone interact. energy: -0.140 local terms energy: -88.294112 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -8.692 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: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -309.401164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.401164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.401164 (E_RNA) where: Base-Base interactions energy: -207.834 where: short stacking energy: -79.860 Base-Backbone interact. energy: -1.221 local terms energy: -100.587102 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -196.576964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.576964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.576964 (E_RNA) where: Base-Base interactions energy: -107.707 where: short stacking energy: -57.906 Base-Backbone interact. energy: -0.419 local terms energy: -89.177658 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -240.661826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.661826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.661826 (E_RNA) where: Base-Base interactions energy: -151.609 where: short stacking energy: -79.546 Base-Backbone interact. energy: 1.446 local terms energy: -90.499230 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -188.737888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.737888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.737888 (E_RNA) where: Base-Base interactions energy: -106.504 where: short stacking energy: -60.898 Base-Backbone interact. energy: -1.102 local terms energy: -82.180007 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -9.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -108.885368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.885368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.885368 (E_RNA) where: Base-Base interactions energy: -38.755 where: short stacking energy: -36.032 Base-Backbone interact. energy: -0.204 local terms energy: -70.236801 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -143.060173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.060173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.060173 (E_RNA) where: Base-Base interactions energy: -69.183 where: short stacking energy: -42.652 Base-Backbone interact. energy: 0.247 local terms energy: -74.124738 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -8.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -405.316484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.316484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.316484 (E_RNA) where: Base-Base interactions energy: -276.923 where: short stacking energy: -106.469 Base-Backbone interact. energy: -0.124 local terms energy: -128.269930 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -17.560 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: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -405.870663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.870663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.870663 (E_RNA) where: Base-Base interactions energy: -284.352 where: short stacking energy: -114.668 Base-Backbone interact. energy: -0.318 local terms energy: -121.200090 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -354.233219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.233219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.233219 (E_RNA) where: Base-Base interactions energy: -239.847 where: short stacking energy: -103.166 Base-Backbone interact. energy: -1.016 local terms energy: -113.370201 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -258.831800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.831800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.831800 (E_RNA) where: Base-Base interactions energy: -173.230 where: short stacking energy: -72.917 Base-Backbone interact. energy: 9.562 local terms energy: -95.201227 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -10.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -323.961960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.961960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.961960 (E_RNA) where: Base-Base interactions energy: -222.813 where: short stacking energy: -87.797 Base-Backbone interact. energy: -0.178 local terms energy: -101.683005 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -240.259803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.259803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.259803 (E_RNA) where: Base-Base interactions energy: -141.230 where: short stacking energy: -66.193 Base-Backbone interact. energy: 0.134 local terms energy: -99.163736 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -194.366828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.366828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.366828 (E_RNA) where: Base-Base interactions energy: -107.541 where: short stacking energy: -45.564 Base-Backbone interact. energy: 0.798 local terms energy: -88.029021 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -207.562533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.562533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.562533 (E_RNA) where: Base-Base interactions energy: -119.477 where: short stacking energy: -65.033 Base-Backbone interact. energy: -0.938 local terms energy: -88.764711 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -158.699205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.699205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.699205 (E_RNA) where: Base-Base interactions energy: -79.774 where: short stacking energy: -44.856 Base-Backbone interact. energy: 0.680 local terms energy: -79.620382 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -11.922 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: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -103.394028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.394028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.394028 (E_RNA) where: Base-Base interactions energy: -27.401 where: short stacking energy: -26.817 Base-Backbone interact. energy: 0.396 local terms energy: -76.389084 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: 5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -407.784007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.784007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.784007 (E_RNA) where: Base-Base interactions energy: -277.997 where: short stacking energy: -117.280 Base-Backbone interact. energy: -0.147 local terms energy: -129.639983 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -399.791626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.791626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.791626 (E_RNA) where: Base-Base interactions energy: -278.031 where: short stacking energy: -107.007 Base-Backbone interact. energy: -1.032 local terms energy: -122.776976 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -366.506058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.506058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.506058 (E_RNA) where: Base-Base interactions energy: -250.156 where: short stacking energy: -111.113 Base-Backbone interact. energy: -0.361 local terms energy: -115.989691 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -337.979151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.979151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.979151 (E_RNA) where: Base-Base interactions energy: -232.888 where: short stacking energy: -94.352 Base-Backbone interact. energy: -1.384 local terms energy: -105.865475 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -260.286495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.286495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.286495 (E_RNA) where: Base-Base interactions energy: -163.095 where: short stacking energy: -69.222 Base-Backbone interact. energy: 1.380 local terms energy: -98.571448 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -13.746 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: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -243.806843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.806843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.806843 (E_RNA) where: Base-Base interactions energy: -150.641 where: short stacking energy: -75.758 Base-Backbone interact. energy: -0.197 local terms energy: -93.577910 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -15.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -206.590497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.590497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.590497 (E_RNA) where: Base-Base interactions energy: -108.133 where: short stacking energy: -64.426 Base-Backbone interact. energy: -0.707 local terms energy: -97.750108 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -201.338283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.338283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.338283 (E_RNA) where: Base-Base interactions energy: -121.288 where: short stacking energy: -61.516 Base-Backbone interact. energy: -0.385 local terms energy: -79.665458 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -154.622271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.622271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.622271 (E_RNA) where: Base-Base interactions energy: -79.718 where: short stacking energy: -38.830 Base-Backbone interact. energy: -0.150 local terms energy: -75.272878 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -3.467 tors. eta vs tors. theta energy: -4.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -122.271872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.271872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.271872 (E_RNA) where: Base-Base interactions energy: -47.763 where: short stacking energy: -32.986 Base-Backbone interact. energy: 1.293 local terms energy: -81.821229 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -9.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -408.555337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.555337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.555337 (E_RNA) where: Base-Base interactions energy: -283.267 where: short stacking energy: -113.295 Base-Backbone interact. energy: -0.537 local terms energy: -124.751483 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -389.473591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.473591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.473591 (E_RNA) where: Base-Base interactions energy: -264.453 where: short stacking energy: -105.660 Base-Backbone interact. energy: -0.444 local terms energy: -124.576625 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -368.738110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.738110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.738110 (E_RNA) where: Base-Base interactions energy: -244.037 where: short stacking energy: -105.378 Base-Backbone interact. energy: -0.226 local terms energy: -124.474384 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -30.472 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: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -351.216583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.216583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.216583 (E_RNA) where: Base-Base interactions energy: -234.837 where: short stacking energy: -99.329 Base-Backbone interact. energy: -0.212 local terms energy: -116.538397 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -254.687263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.687263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.687263 (E_RNA) where: Base-Base interactions energy: -151.575 where: short stacking energy: -74.342 Base-Backbone interact. energy: 0.994 local terms energy: -105.614358 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -16.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -249.165049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.165049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.165049 (E_RNA) where: Base-Base interactions energy: -155.603 where: short stacking energy: -64.242 Base-Backbone interact. energy: -0.562 local terms energy: -93.103858 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -210.467902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.467902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.467902 (E_RNA) where: Base-Base interactions energy: -111.956 where: short stacking energy: -60.539 Base-Backbone interact. energy: -0.641 local terms energy: -97.870419 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -14.723 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -184.707693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.707693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.707693 (E_RNA) where: Base-Base interactions energy: -97.819 where: short stacking energy: -51.810 Base-Backbone interact. energy: 0.183 local terms energy: -87.071483 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -8.252 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: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -130.390931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.390931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.390931 (E_RNA) where: Base-Base interactions energy: -54.633 where: short stacking energy: -43.422 Base-Backbone interact. energy: -1.417 local terms energy: -74.340573 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: 1.654 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: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -139.737568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.737568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.737568 (E_RNA) where: Base-Base interactions energy: -66.346 where: short stacking energy: -32.667 Base-Backbone interact. energy: -0.584 local terms energy: -72.806707 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: 5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -428.336284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.336284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.336284 (E_RNA) where: Base-Base interactions energy: -303.070 where: short stacking energy: -119.925 Base-Backbone interact. energy: -0.131 local terms energy: -125.134609 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -398.606171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.606171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.606171 (E_RNA) where: Base-Base interactions energy: -284.010 where: short stacking energy: -109.867 Base-Backbone interact. energy: -0.642 local terms energy: -114.874718 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -348.853412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.853412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.853412 (E_RNA) where: Base-Base interactions energy: -239.378 where: short stacking energy: -103.186 Base-Backbone interact. energy: 0.070 local terms energy: -111.011501 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -345.372090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.372090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.372090 (E_RNA) where: Base-Base interactions energy: -237.283 where: short stacking energy: -94.938 Base-Backbone interact. energy: -0.177 local terms energy: -108.912496 where: bonds (distance) C4'-P energy: -10.672 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -242.636749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.636749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.636749 (E_RNA) where: Base-Base interactions energy: -146.617 where: short stacking energy: -71.402 Base-Backbone interact. energy: -1.537 local terms energy: -94.786281 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -15.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -237.280837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.280837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.280837 (E_RNA) where: Base-Base interactions energy: -147.885 where: short stacking energy: -64.616 Base-Backbone interact. energy: 1.823 local terms energy: -91.218747 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -10.590 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: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -209.780741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.780741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.780741 (E_RNA) where: Base-Base interactions energy: -116.900 where: short stacking energy: -68.930 Base-Backbone interact. energy: -2.164 local terms energy: -90.716932 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -13.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -177.200132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.200132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.200132 (E_RNA) where: Base-Base interactions energy: -88.170 where: short stacking energy: -44.931 Base-Backbone interact. energy: -0.840 local terms energy: -88.194403 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -126.933974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.933974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.933974 (E_RNA) where: Base-Base interactions energy: -57.626 where: short stacking energy: -43.631 Base-Backbone interact. energy: -0.465 local terms energy: -69.435479 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -115.983731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.983731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.983731 (E_RNA) where: Base-Base interactions energy: -49.686 where: short stacking energy: -37.983 Base-Backbone interact. energy: -0.445 local terms energy: -65.852707 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -425.235399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.235399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.235399 (E_RNA) where: Base-Base interactions energy: -292.154 where: short stacking energy: -125.112 Base-Backbone interact. energy: -0.042 local terms energy: -133.039256 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -33.017 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: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -400.050535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.050535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.050535 (E_RNA) where: Base-Base interactions energy: -280.522 where: short stacking energy: -116.623 Base-Backbone interact. energy: -0.733 local terms energy: -120.269659 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -344.389805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.389805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.389805 (E_RNA) where: Base-Base interactions energy: -234.886 where: short stacking energy: -96.122 Base-Backbone interact. energy: -0.432 local terms energy: -109.625413 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -349.278943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.278943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.278943 (E_RNA) where: Base-Base interactions energy: -248.180 where: short stacking energy: -96.360 Base-Backbone interact. energy: -1.029 local terms energy: -101.570887 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -249.591139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.591139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.591139 (E_RNA) where: Base-Base interactions energy: -152.676 where: short stacking energy: -74.342 Base-Backbone interact. energy: -0.295 local terms energy: -96.620302 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -249.771542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.771542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.771542 (E_RNA) where: Base-Base interactions energy: -145.366 where: short stacking energy: -74.440 Base-Backbone interact. energy: -0.401 local terms energy: -104.004327 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -217.972606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.972606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.972606 (E_RNA) where: Base-Base interactions energy: -132.067 where: short stacking energy: -52.202 Base-Backbone interact. energy: -0.761 local terms energy: -85.349204 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -207.189986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.189986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.189986 (E_RNA) where: Base-Base interactions energy: -113.099 where: short stacking energy: -55.996 Base-Backbone interact. energy: 0.202 local terms energy: -94.292963 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -10.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -121.836548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.836548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.836548 (E_RNA) where: Base-Base interactions energy: -55.602 where: short stacking energy: -32.469 Base-Backbone interact. energy: 0.294 local terms energy: -68.521326 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -112.410864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.410864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.410864 (E_RNA) where: Base-Base interactions energy: -36.613 where: short stacking energy: -28.721 Base-Backbone interact. energy: -0.180 local terms energy: -75.618054 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -416.054209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.054209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.054209 (E_RNA) where: Base-Base interactions energy: -282.434 where: short stacking energy: -114.284 Base-Backbone interact. energy: -1.858 local terms energy: -131.761748 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -18.375 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: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -399.481684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.481684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.481684 (E_RNA) where: Base-Base interactions energy: -287.037 where: short stacking energy: -98.781 Base-Backbone interact. energy: -0.911 local terms energy: -111.533751 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -354.553863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.553863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.553863 (E_RNA) where: Base-Base interactions energy: -236.902 where: short stacking energy: -98.518 Base-Backbone interact. energy: -0.614 local terms energy: -117.488343 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -359.359201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.359201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.359201 (E_RNA) where: Base-Base interactions energy: -251.256 where: short stacking energy: -98.750 Base-Backbone interact. energy: -0.642 local terms energy: -108.577611 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -247.996149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.996149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.996149 (E_RNA) where: Base-Base interactions energy: -146.420 where: short stacking energy: -69.581 Base-Backbone interact. energy: -0.362 local terms energy: -101.214184 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -14.017 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: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -248.658532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.658532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.658532 (E_RNA) where: Base-Base interactions energy: -157.230 where: short stacking energy: -65.597 Base-Backbone interact. energy: -1.561 local terms energy: -89.867882 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -239.908756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.908756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.908756 (E_RNA) where: Base-Base interactions energy: -142.164 where: short stacking energy: -62.647 Base-Backbone interact. energy: -0.149 local terms energy: -97.595922 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -198.944371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.944371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.944371 (E_RNA) where: Base-Base interactions energy: -125.490 where: short stacking energy: -47.063 Base-Backbone interact. energy: -0.571 local terms energy: -72.883705 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -134.738121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.738121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.738121 (E_RNA) where: Base-Base interactions energy: -62.714 where: short stacking energy: -50.545 Base-Backbone interact. energy: 0.081 local terms energy: -72.255395 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -119.423999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.423999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.423999 (E_RNA) where: Base-Base interactions energy: -56.994 where: short stacking energy: -38.177 Base-Backbone interact. energy: -0.136 local terms energy: -62.294011 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -2.388 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -406.761214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.761214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.761214 (E_RNA) where: Base-Base interactions energy: -283.951 where: short stacking energy: -108.840 Base-Backbone interact. energy: 0.568 local terms energy: -124.315207 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -398.714706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.714706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.714706 (E_RNA) where: Base-Base interactions energy: -272.018 where: short stacking energy: -112.628 Base-Backbone interact. energy: -0.638 local terms energy: -126.058427 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -18.417 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: 236 Temperature: 1.000000 Total energy: -360.948627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.948627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.948627 (E_RNA) where: Base-Base interactions energy: -249.667 where: short stacking energy: -98.356 Base-Backbone interact. energy: -0.270 local terms energy: -111.011624 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -327.011246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.011246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.011246 (E_RNA) where: Base-Base interactions energy: -228.656 where: short stacking energy: -88.691 Base-Backbone interact. energy: -0.131 local terms energy: -99.800162 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -240.264182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.264182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.264182 (E_RNA) where: Base-Base interactions energy: -148.901 where: short stacking energy: -67.805 Base-Backbone interact. energy: -0.257 local terms energy: -91.377424 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -12.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -235.220752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.220752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.220752 (E_RNA) where: Base-Base interactions energy: -148.938 where: short stacking energy: -71.681 Base-Backbone interact. energy: -0.255 local terms energy: -86.027557 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -187.890524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.890524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.890524 (E_RNA) where: Base-Base interactions energy: -109.432 where: short stacking energy: -49.014 Base-Backbone interact. energy: 2.527 local terms energy: -81.503151 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -5.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -190.562860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.562860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.562860 (E_RNA) where: Base-Base interactions energy: -112.694 where: short stacking energy: -51.188 Base-Backbone interact. energy: -0.456 local terms energy: -77.606369 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -120.699589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.699589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.699589 (E_RNA) where: Base-Base interactions energy: -46.494 where: short stacking energy: -39.977 Base-Backbone interact. energy: -0.334 local terms energy: -74.493974 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: 2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -117.047420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.047420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.047420 (E_RNA) where: Base-Base interactions energy: -45.302 where: short stacking energy: -28.676 Base-Backbone interact. energy: -0.064 local terms energy: -71.680565 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: 2.085 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: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -401.317231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.317231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.317231 (E_RNA) where: Base-Base interactions energy: -280.603 where: short stacking energy: -110.239 Base-Backbone interact. energy: -0.104 local terms energy: -120.610870 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -410.033103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.033103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.033103 (E_RNA) where: Base-Base interactions energy: -286.125 where: short stacking energy: -123.730 Base-Backbone interact. energy: -0.679 local terms energy: -123.228373 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -377.572145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.572145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.572145 (E_RNA) where: Base-Base interactions energy: -266.710 where: short stacking energy: -100.594 Base-Backbone interact. energy: -0.480 local terms energy: -110.382070 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -344.542338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.542338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.542338 (E_RNA) where: Base-Base interactions energy: -229.008 where: short stacking energy: -97.391 Base-Backbone interact. energy: -0.489 local terms energy: -115.045486 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -20.349 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: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -248.116761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.116761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.116761 (E_RNA) where: Base-Base interactions energy: -152.362 where: short stacking energy: -65.136 Base-Backbone interact. energy: -0.979 local terms energy: -94.775720 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -234.278948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.278948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.278948 (E_RNA) where: Base-Base interactions energy: -139.509 where: short stacking energy: -59.688 Base-Backbone interact. energy: 0.520 local terms energy: -95.290527 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -14.455 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: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -242.311672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.311672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.311672 (E_RNA) where: Base-Base interactions energy: -151.010 where: short stacking energy: -79.380 Base-Backbone interact. energy: -0.090 local terms energy: -92.184502 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -206.671739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.671739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.671739 (E_RNA) where: Base-Base interactions energy: -124.672 where: short stacking energy: -58.694 Base-Backbone interact. energy: -0.307 local terms energy: -81.692505 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -7.687 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: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -126.795009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.795009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.795009 (E_RNA) where: Base-Base interactions energy: -51.277 where: short stacking energy: -33.201 Base-Backbone interact. energy: 1.867 local terms energy: -77.384463 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -6.118 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: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -117.955180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.955180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.955180 (E_RNA) where: Base-Base interactions energy: -46.887 where: short stacking energy: -31.600 Base-Backbone interact. energy: -0.424 local terms energy: -70.785702 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -411.261047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.261047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.261047 (E_RNA) where: Base-Base interactions energy: -281.282 where: short stacking energy: -115.167 Base-Backbone interact. energy: -0.116 local terms energy: -129.862391 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -392.159936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.159936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.159936 (E_RNA) where: Base-Base interactions energy: -267.119 where: short stacking energy: -110.801 Base-Backbone interact. energy: -0.102 local terms energy: -124.939246 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -32.770 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: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -356.043421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.043421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.043421 (E_RNA) where: Base-Base interactions energy: -243.411 where: short stacking energy: -105.631 Base-Backbone interact. energy: -0.095 local terms energy: -112.537801 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -18.539 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -358.221519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.221519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.221519 (E_RNA) where: Base-Base interactions energy: -252.785 where: short stacking energy: -98.391 Base-Backbone interact. energy: 0.794 local terms energy: -108.271437 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -16.322 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: 2.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -251.870134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.870134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.870134 (E_RNA) where: Base-Base interactions energy: -150.077 where: short stacking energy: -69.126 Base-Backbone interact. energy: -2.072 local terms energy: -99.879357 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -11.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -247.644425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.644425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.644425 (E_RNA) where: Base-Base interactions energy: -147.465 where: short stacking energy: -66.152 Base-Backbone interact. energy: -1.167 local terms energy: -99.012664 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -14.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -241.550521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.550521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.550521 (E_RNA) where: Base-Base interactions energy: -145.817 where: short stacking energy: -67.558 Base-Backbone interact. energy: -0.213 local terms energy: -95.519814 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -198.841081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.841081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.841081 (E_RNA) where: Base-Base interactions energy: -109.302 where: short stacking energy: -61.512 Base-Backbone interact. energy: -0.347 local terms energy: -89.192519 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -131.689747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.689747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.689747 (E_RNA) where: Base-Base interactions energy: -51.429 where: short stacking energy: -42.031 Base-Backbone interact. energy: 0.010 local terms energy: -80.270728 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -7.169 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: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -122.816954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.816954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.816954 (E_RNA) where: Base-Base interactions energy: -49.003 where: short stacking energy: -48.725 Base-Backbone interact. energy: 0.262 local terms energy: -76.280102 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -8.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -419.206923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.206923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.206923 (E_RNA) where: Base-Base interactions energy: -291.473 where: short stacking energy: -122.633 Base-Backbone interact. energy: -0.871 local terms energy: -126.862800 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -392.276173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.276173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.276173 (E_RNA) where: Base-Base interactions energy: -266.553 where: short stacking energy: -105.950 Base-Backbone interact. energy: -0.105 local terms energy: -125.618690 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -349.511933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.511933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.511933 (E_RNA) where: Base-Base interactions energy: -236.209 where: short stacking energy: -102.740 Base-Backbone interact. energy: 1.589 local terms energy: -115.633913 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -365.528817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.528817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.528817 (E_RNA) where: Base-Base interactions energy: -260.559 where: short stacking energy: -100.528 Base-Backbone interact. energy: -0.471 local terms energy: -104.498127 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -240.902758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.902758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.902758 (E_RNA) where: Base-Base interactions energy: -150.137 where: short stacking energy: -80.669 Base-Backbone interact. energy: -1.271 local terms energy: -91.822468 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -18.495 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: 2.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -247.458349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.458349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.458349 (E_RNA) where: Base-Base interactions energy: -151.202 where: short stacking energy: -83.689 Base-Backbone interact. energy: 1.693 local terms energy: -97.949485 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -14.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -215.382838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.382838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.382838 (E_RNA) where: Base-Base interactions energy: -132.775 where: short stacking energy: -80.202 Base-Backbone interact. energy: -0.138 local terms energy: -83.539861 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -12.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -194.208821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.208821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.208821 (E_RNA) where: Base-Base interactions energy: -103.235 where: short stacking energy: -55.193 Base-Backbone interact. energy: -0.555 local terms energy: -90.609256 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -8.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -114.326057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.326057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.326057 (E_RNA) where: Base-Base interactions energy: -38.791 where: short stacking energy: -33.306 Base-Backbone interact. energy: -0.445 local terms energy: -75.151392 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -106.708949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.708949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.708949 (E_RNA) where: Base-Base interactions energy: -47.637 where: short stacking energy: -26.830 Base-Backbone interact. energy: -0.437 local terms energy: -58.732980 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: 4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -410.011460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.011460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.011460 (E_RNA) where: Base-Base interactions energy: -284.720 where: short stacking energy: -109.422 Base-Backbone interact. energy: -0.063 local terms energy: -125.227871 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -389.914437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.914437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.914437 (E_RNA) where: Base-Base interactions energy: -278.696 where: short stacking energy: -110.407 Base-Backbone interact. energy: -0.494 local terms energy: -110.723651 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -374.636835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.636835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.636835 (E_RNA) where: Base-Base interactions energy: -262.266 where: short stacking energy: -101.527 Base-Backbone interact. energy: -1.708 local terms energy: -110.663113 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -19.522 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -353.411132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.411132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.411132 (E_RNA) where: Base-Base interactions energy: -243.645 where: short stacking energy: -101.507 Base-Backbone interact. energy: -0.147 local terms energy: -110.377990 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -258.207615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.207615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.207615 (E_RNA) where: Base-Base interactions energy: -168.799 where: short stacking energy: -74.598 Base-Backbone interact. energy: -0.764 local terms energy: -88.644605 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -233.924009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.924009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.924009 (E_RNA) where: Base-Base interactions energy: -146.429 where: short stacking energy: -66.314 Base-Backbone interact. energy: -0.957 local terms energy: -86.538481 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -12.254 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: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -193.593985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.593985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.593985 (E_RNA) where: Base-Base interactions energy: -102.468 where: short stacking energy: -58.718 Base-Backbone interact. energy: -1.407 local terms energy: -89.840706 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -189.510871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.510871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.510871 (E_RNA) where: Base-Base interactions energy: -106.090 where: short stacking energy: -59.521 Base-Backbone interact. energy: -0.431 local terms energy: -84.538302 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -13.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -185.949155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.949155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.949155 (E_RNA) where: Base-Base interactions energy: -108.958 where: short stacking energy: -42.972 Base-Backbone interact. energy: -0.484 local terms energy: -76.507408 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: 1.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -130.671834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.671834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.671834 (E_RNA) where: Base-Base interactions energy: -70.177 where: short stacking energy: -42.904 Base-Backbone interact. energy: -0.867 local terms energy: -59.628082 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -6.044 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: 0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -411.859300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.859300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.859300 (E_RNA) where: Base-Base interactions energy: -280.119 where: short stacking energy: -113.806 Base-Backbone interact. energy: -0.167 local terms energy: -131.572898 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -410.135060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.135060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.135060 (E_RNA) where: Base-Base interactions energy: -288.841 where: short stacking energy: -115.480 Base-Backbone interact. energy: -0.115 local terms energy: -121.179025 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -376.317781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.317781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.317781 (E_RNA) where: Base-Base interactions energy: -271.191 where: short stacking energy: -102.305 Base-Backbone interact. energy: -0.183 local terms energy: -104.950627 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -362.218872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.218872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.218872 (E_RNA) where: Base-Base interactions energy: -257.880 where: short stacking energy: -93.455 Base-Backbone interact. energy: -0.383 local terms energy: -104.395607 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -251.418436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.418436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.418436 (E_RNA) where: Base-Base interactions energy: -150.437 where: short stacking energy: -81.084 Base-Backbone interact. energy: -0.227 local terms energy: -100.753739 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -12.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -248.475493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.475493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.475493 (E_RNA) where: Base-Base interactions energy: -150.663 where: short stacking energy: -75.234 Base-Backbone interact. energy: -0.482 local terms energy: -97.330316 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -192.717800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.717800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.717800 (E_RNA) where: Base-Base interactions energy: -117.181 where: short stacking energy: -57.077 Base-Backbone interact. energy: -0.880 local terms energy: -74.656239 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -3.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -189.343110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.343110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.343110 (E_RNA) where: Base-Base interactions energy: -103.321 where: short stacking energy: -58.956 Base-Backbone interact. energy: -0.127 local terms energy: -85.895160 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -184.566235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.566235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.566235 (E_RNA) where: Base-Base interactions energy: -101.620 where: short stacking energy: -41.910 Base-Backbone interact. energy: -0.300 local terms energy: -82.897380 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -3.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -105.502733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.502733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.502733 (E_RNA) where: Base-Base interactions energy: -45.422 where: short stacking energy: -31.023 Base-Backbone interact. energy: 0.554 local terms energy: -60.774840 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: 4.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -414.612833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.612833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.612833 (E_RNA) where: Base-Base interactions energy: -288.379 where: short stacking energy: -115.364 Base-Backbone interact. energy: -0.555 local terms energy: -125.678797 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -401.130758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.130758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.130758 (E_RNA) where: Base-Base interactions energy: -281.825 where: short stacking energy: -110.846 Base-Backbone interact. energy: -0.791 local terms energy: -118.515103 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -14.263 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -378.959104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.959104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.959104 (E_RNA) where: Base-Base interactions energy: -267.235 where: short stacking energy: -104.541 Base-Backbone interact. energy: -0.219 local terms energy: -112.143796 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -15.860 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: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -318.321816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.321816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.321816 (E_RNA) where: Base-Base interactions energy: -210.998 where: short stacking energy: -82.351 Base-Backbone interact. energy: -0.820 local terms energy: -107.029787 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -254.914736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.914736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.914736 (E_RNA) where: Base-Base interactions energy: -165.023 where: short stacking energy: -60.473 Base-Backbone interact. energy: -0.960 local terms energy: -88.931422 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -9.081 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: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -241.795362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.795362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.795362 (E_RNA) where: Base-Base interactions energy: -154.549 where: short stacking energy: -69.707 Base-Backbone interact. energy: -0.374 local terms energy: -87.221913 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -178.070873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.070873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.070873 (E_RNA) where: Base-Base interactions energy: -102.440 where: short stacking energy: -55.942 Base-Backbone interact. energy: -0.177 local terms energy: -75.453984 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -201.910058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.910058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.910058 (E_RNA) where: Base-Base interactions energy: -121.108 where: short stacking energy: -58.537 Base-Backbone interact. energy: -1.053 local terms energy: -79.748804 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -180.418793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.418793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.418793 (E_RNA) where: Base-Base interactions energy: -98.181 where: short stacking energy: -44.509 Base-Backbone interact. energy: 0.056 local terms energy: -82.293725 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -113.070799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.070799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.070799 (E_RNA) where: Base-Base interactions energy: -48.552 where: short stacking energy: -29.598 Base-Backbone interact. energy: 0.407 local terms energy: -64.925961 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: 1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -420.501415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.501415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.501415 (E_RNA) where: Base-Base interactions energy: -293.701 where: short stacking energy: -116.800 Base-Backbone interact. energy: -0.223 local terms energy: -126.577603 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -34.299 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: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -397.433929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.433929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.433929 (E_RNA) where: Base-Base interactions energy: -276.515 where: short stacking energy: -109.783 Base-Backbone interact. energy: 5.201 local terms energy: -126.119292 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -33.980 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: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -373.807070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.807070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.807070 (E_RNA) where: Base-Base interactions energy: -253.184 where: short stacking energy: -92.636 Base-Backbone interact. energy: -0.217 local terms energy: -120.406575 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -337.303962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.303962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.303962 (E_RNA) where: Base-Base interactions energy: -232.289 where: short stacking energy: -87.530 Base-Backbone interact. energy: -0.126 local terms energy: -104.889495 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -259.534470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.534470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.534470 (E_RNA) where: Base-Base interactions energy: -165.592 where: short stacking energy: -79.417 Base-Backbone interact. energy: -0.257 local terms energy: -93.684880 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -251.163713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.163713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.163713 (E_RNA) where: Base-Base interactions energy: -147.848 where: short stacking energy: -69.647 Base-Backbone interact. energy: -0.997 local terms energy: -102.318300 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -200.537995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.537995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.537995 (E_RNA) where: Base-Base interactions energy: -111.189 where: short stacking energy: -64.903 Base-Backbone interact. energy: -1.986 local terms energy: -88.087623 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -219.242538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.242538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.242538 (E_RNA) where: Base-Base interactions energy: -131.853 where: short stacking energy: -56.030 Base-Backbone interact. energy: -0.241 local terms energy: -87.148824 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -3.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -184.787007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.787007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.787007 (E_RNA) where: Base-Base interactions energy: -102.033 where: short stacking energy: -59.671 Base-Backbone interact. energy: -0.334 local terms energy: -82.419752 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -113.214180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.214180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.214180 (E_RNA) where: Base-Base interactions energy: -40.137 where: short stacking energy: -38.872 Base-Backbone interact. energy: -0.362 local terms energy: -72.906481 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -426.419438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.419438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.419438 (E_RNA) where: Base-Base interactions energy: -292.757 where: short stacking energy: -115.075 Base-Backbone interact. energy: -0.629 local terms energy: -133.033848 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -402.988571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.988571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.988571 (E_RNA) where: Base-Base interactions energy: -277.408 where: short stacking energy: -110.978 Base-Backbone interact. energy: -0.316 local terms energy: -125.264527 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -373.578827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.578827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.578827 (E_RNA) where: Base-Base interactions energy: -262.514 where: short stacking energy: -99.308 Base-Backbone interact. energy: -1.293 local terms energy: -111.052664 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -328.871248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.871248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.871248 (E_RNA) where: Base-Base interactions energy: -225.804 where: short stacking energy: -92.873 Base-Backbone interact. energy: 1.658 local terms energy: -105.073782 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -17.993 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: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -271.772925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.772925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.772925 (E_RNA) where: Base-Base interactions energy: -175.596 where: short stacking energy: -82.371 Base-Backbone interact. energy: -1.295 local terms energy: -94.882209 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -15.161 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: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -263.864309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.864309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.864309 (E_RNA) where: Base-Base interactions energy: -170.820 where: short stacking energy: -76.630 Base-Backbone interact. energy: 0.430 local terms energy: -93.474396 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -13.681 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: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -204.502496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.502496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.502496 (E_RNA) where: Base-Base interactions energy: -121.419 where: short stacking energy: -51.597 Base-Backbone interact. energy: 1.251 local terms energy: -84.334473 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -194.804460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.804460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.804460 (E_RNA) where: Base-Base interactions energy: -111.177 where: short stacking energy: -48.826 Base-Backbone interact. energy: -1.269 local terms energy: -82.358155 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -16.266 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: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -191.277119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.277119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.277119 (E_RNA) where: Base-Base interactions energy: -112.034 where: short stacking energy: -54.318 Base-Backbone interact. energy: 4.204 local terms energy: -83.447364 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -8.456 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: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -121.939574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.939574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.939574 (E_RNA) where: Base-Base interactions energy: -45.136 where: short stacking energy: -39.162 Base-Backbone interact. energy: -0.147 local terms energy: -79.175345 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.519 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -423.095818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.095818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.095818 (E_RNA) where: Base-Base interactions energy: -296.298 where: short stacking energy: -112.658 Base-Backbone interact. energy: -0.205 local terms energy: -126.593210 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -407.212405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.212405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.212405 (E_RNA) where: Base-Base interactions energy: -282.520 where: short stacking energy: -114.870 Base-Backbone interact. energy: -0.088 local terms energy: -124.604294 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -33.519 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: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -374.401752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.401752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.401752 (E_RNA) where: Base-Base interactions energy: -268.639 where: short stacking energy: -110.672 Base-Backbone interact. energy: 0.251 local terms energy: -106.014290 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -25.360 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: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -334.547843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.547843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.547843 (E_RNA) where: Base-Base interactions energy: -238.252 where: short stacking energy: -93.624 Base-Backbone interact. energy: -1.291 local terms energy: -95.004818 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -258.476144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.476144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.476144 (E_RNA) where: Base-Base interactions energy: -160.498 where: short stacking energy: -79.526 Base-Backbone interact. energy: -0.371 local terms energy: -98.210790 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -13.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -225.663490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.663490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.663490 (E_RNA) where: Base-Base interactions energy: -135.027 where: short stacking energy: -57.928 Base-Backbone interact. energy: -0.851 local terms energy: -89.785662 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -5.483 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: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -218.417480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.417480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.417480 (E_RNA) where: Base-Base interactions energy: -129.858 where: short stacking energy: -69.048 Base-Backbone interact. energy: -0.146 local terms energy: -88.413155 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -11.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -189.010923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.010923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.010923 (E_RNA) where: Base-Base interactions energy: -109.451 where: short stacking energy: -60.649 Base-Backbone interact. energy: 1.652 local terms energy: -81.834776 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -181.098434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.098434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.098434 (E_RNA) where: Base-Base interactions energy: -94.851 where: short stacking energy: -54.062 Base-Backbone interact. energy: -0.931 local terms energy: -85.317037 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -123.871300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.871300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.871300 (E_RNA) where: Base-Base interactions energy: -54.717 where: short stacking energy: -36.827 Base-Backbone interact. energy: -0.171 local terms energy: -68.983761 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -417.714781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.714781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.714781 (E_RNA) where: Base-Base interactions energy: -290.086 where: short stacking energy: -115.315 Base-Backbone interact. energy: -0.475 local terms energy: -127.154105 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -393.178839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.178839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.178839 (E_RNA) where: Base-Base interactions energy: -269.313 where: short stacking energy: -106.191 Base-Backbone interact. energy: -0.063 local terms energy: -123.802574 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -15.988 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -385.589534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.589534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.589534 (E_RNA) where: Base-Base interactions energy: -268.750 where: short stacking energy: -108.744 Base-Backbone interact. energy: -0.110 local terms energy: -116.729478 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -19.122 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: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -328.040769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.040769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.040769 (E_RNA) where: Base-Base interactions energy: -221.556 where: short stacking energy: -81.975 Base-Backbone interact. energy: -0.811 local terms energy: -105.673513 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -15.622 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: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -256.780457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.780457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.780457 (E_RNA) where: Base-Base interactions energy: -162.472 where: short stacking energy: -85.979 Base-Backbone interact. energy: -0.344 local terms energy: -94.155010 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -218.594441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.594441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.594441 (E_RNA) where: Base-Base interactions energy: -128.088 where: short stacking energy: -64.086 Base-Backbone interact. energy: -0.417 local terms energy: -90.089928 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -203.296664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.296664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.296664 (E_RNA) where: Base-Base interactions energy: -116.490 where: short stacking energy: -57.878 Base-Backbone interact. energy: -0.648 local terms energy: -86.158536 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -14.928 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: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -182.078305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.078305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.078305 (E_RNA) where: Base-Base interactions energy: -105.742 where: short stacking energy: -47.703 Base-Backbone interact. energy: -0.485 local terms energy: -75.850914 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: 0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -197.690717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.690717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.690717 (E_RNA) where: Base-Base interactions energy: -105.757 where: short stacking energy: -55.562 Base-Backbone interact. energy: -0.785 local terms energy: -91.148376 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -109.325464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.325464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.325464 (E_RNA) where: Base-Base interactions energy: -26.449 where: short stacking energy: -26.416 Base-Backbone interact. energy: -2.623 local terms energy: -80.253244 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -6.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -420.850175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.850175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.850175 (E_RNA) where: Base-Base interactions energy: -296.881 where: short stacking energy: -119.790 Base-Backbone interact. energy: -0.206 local terms energy: -123.844769 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -379.256803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.256803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.256803 (E_RNA) where: Base-Base interactions energy: -259.887 where: short stacking energy: -107.089 Base-Backbone interact. energy: 1.060 local terms energy: -120.429515 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -372.860955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.860955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.860955 (E_RNA) where: Base-Base interactions energy: -263.586 where: short stacking energy: -108.206 Base-Backbone interact. energy: -0.351 local terms energy: -109.376220 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -321.448538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.448538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.448538 (E_RNA) where: Base-Base interactions energy: -227.329 where: short stacking energy: -93.519 Base-Backbone interact. energy: -0.819 local terms energy: -93.558113 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -259.972722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.972722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.972722 (E_RNA) where: Base-Base interactions energy: -172.448 where: short stacking energy: -74.096 Base-Backbone interact. energy: -0.703 local terms energy: -87.809033 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -222.272268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.272268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.272268 (E_RNA) where: Base-Base interactions energy: -138.559 where: short stacking energy: -67.236 Base-Backbone interact. energy: -0.191 local terms energy: -83.522793 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -207.597095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.597095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.597095 (E_RNA) where: Base-Base interactions energy: -115.402 where: short stacking energy: -68.127 Base-Backbone interact. energy: 1.012 local terms energy: -93.206420 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -17.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -189.445100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.445100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.445100 (E_RNA) where: Base-Base interactions energy: -102.103 where: short stacking energy: -65.202 Base-Backbone interact. energy: -0.078 local terms energy: -87.264235 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -188.752984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.752984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.752984 (E_RNA) where: Base-Base interactions energy: -115.658 where: short stacking energy: -55.120 Base-Backbone interact. energy: -0.455 local terms energy: -72.639350 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -124.828548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.828548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.828548 (E_RNA) where: Base-Base interactions energy: -54.706 where: short stacking energy: -48.099 Base-Backbone interact. energy: -0.336 local terms energy: -69.786749 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: 0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -414.891019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.891019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.891019 (E_RNA) where: Base-Base interactions energy: -296.015 where: short stacking energy: -113.255 Base-Backbone interact. energy: -0.914 local terms energy: -117.961326 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -29.308 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: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -405.731909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.731909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.731909 (E_RNA) where: Base-Base interactions energy: -290.726 where: short stacking energy: -109.328 Base-Backbone interact. energy: -1.284 local terms energy: -113.721903 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -371.217932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.217932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.217932 (E_RNA) where: Base-Base interactions energy: -253.691 where: short stacking energy: -99.751 Base-Backbone interact. energy: -0.206 local terms energy: -117.423365 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -18.247 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: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -331.904315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.904315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.904315 (E_RNA) where: Base-Base interactions energy: -219.406 where: short stacking energy: -89.504 Base-Backbone interact. energy: -0.530 local terms energy: -111.968605 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -20.892 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -232.626137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.626137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.626137 (E_RNA) where: Base-Base interactions energy: -134.647 where: short stacking energy: -63.788 Base-Backbone interact. energy: -1.323 local terms energy: -96.656024 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -244.261627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.261627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.261627 (E_RNA) where: Base-Base interactions energy: -152.244 where: short stacking energy: -73.012 Base-Backbone interact. energy: -0.222 local terms energy: -91.796093 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -204.022436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.022436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.022436 (E_RNA) where: Base-Base interactions energy: -115.009 where: short stacking energy: -63.657 Base-Backbone interact. energy: -0.458 local terms energy: -88.554932 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -13.723 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: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -184.754671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.754671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.754671 (E_RNA) where: Base-Base interactions energy: -103.094 where: short stacking energy: -50.134 Base-Backbone interact. energy: 0.687 local terms energy: -82.426913 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -206.444983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.444983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.444983 (E_RNA) where: Base-Base interactions energy: -129.834 where: short stacking energy: -50.804 Base-Backbone interact. energy: -0.738 local terms energy: -75.872619 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -6.533 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: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -130.126378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.126378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.126378 (E_RNA) where: Base-Base interactions energy: -56.045 where: short stacking energy: -28.866 Base-Backbone interact. energy: -0.381 local terms energy: -73.700159 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -418.467214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.467214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.467214 (E_RNA) where: Base-Base interactions energy: -290.287 where: short stacking energy: -107.826 Base-Backbone interact. energy: -0.685 local terms energy: -127.495265 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -378.838220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.838220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.838220 (E_RNA) where: Base-Base interactions energy: -266.636 where: short stacking energy: -100.470 Base-Backbone interact. energy: -0.369 local terms energy: -112.366312 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -366.969432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.969432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.969432 (E_RNA) where: Base-Base interactions energy: -259.762 where: short stacking energy: -106.184 Base-Backbone interact. energy: -0.312 local terms energy: -106.896328 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -337.391113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.391113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.391113 (E_RNA) where: Base-Base interactions energy: -237.339 where: short stacking energy: -87.840 Base-Backbone interact. energy: -1.093 local terms energy: -99.159894 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -226.753419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.753419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.753419 (E_RNA) where: Base-Base interactions energy: -123.086 where: short stacking energy: -70.937 Base-Backbone interact. energy: -0.068 local terms energy: -103.599469 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -20.994 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: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -242.704772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.704772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.704772 (E_RNA) where: Base-Base interactions energy: -149.922 where: short stacking energy: -77.589 Base-Backbone interact. energy: 0.260 local terms energy: -93.042583 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -183.366704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.366704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.366704 (E_RNA) where: Base-Base interactions energy: -106.647 where: short stacking energy: -55.523 Base-Backbone interact. energy: 0.029 local terms energy: -76.749122 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -213.429199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.429199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.429199 (E_RNA) where: Base-Base interactions energy: -119.767 where: short stacking energy: -68.383 Base-Backbone interact. energy: -0.108 local terms energy: -93.555053 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -11.781 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: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -185.967525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.967525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.967525 (E_RNA) where: Base-Base interactions energy: -101.094 where: short stacking energy: -55.106 Base-Backbone interact. energy: -0.534 local terms energy: -84.339008 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -6.768 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: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -122.912580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.912580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.912580 (E_RNA) where: Base-Base interactions energy: -46.802 where: short stacking energy: -40.508 Base-Backbone interact. energy: 0.895 local terms energy: -77.121839 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: 0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -421.396931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.396931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.396931 (E_RNA) where: Base-Base interactions energy: -299.068 where: short stacking energy: -111.338 Base-Backbone interact. energy: -0.495 local terms energy: -121.833415 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -29.320 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: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -382.050498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.050498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.050498 (E_RNA) where: Base-Base interactions energy: -267.157 where: short stacking energy: -103.612 Base-Backbone interact. energy: -0.385 local terms energy: -114.508180 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -28.083 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: 250 Temperature: 1.000000 Total energy: -318.600986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.600986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.600986 (E_RNA) where: Base-Base interactions energy: -235.293 where: short stacking energy: -79.046 Base-Backbone interact. energy: 1.516 local terms energy: -84.824257 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -9.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -378.116396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.116396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.116396 (E_RNA) where: Base-Base interactions energy: -264.314 where: short stacking energy: -112.096 Base-Backbone interact. energy: -0.496 local terms energy: -113.306493 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -257.662409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.662409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.662409 (E_RNA) where: Base-Base interactions energy: -162.778 where: short stacking energy: -82.736 Base-Backbone interact. energy: -0.163 local terms energy: -95.987344 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -213.771088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.771088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.771088 (E_RNA) where: Base-Base interactions energy: -130.442 where: short stacking energy: -75.056 Base-Backbone interact. energy: 0.648 local terms energy: -83.977166 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -12.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -213.262630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.262630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.262630 (E_RNA) where: Base-Base interactions energy: -124.459 where: short stacking energy: -65.476 Base-Backbone interact. energy: -0.190 local terms energy: -88.613047 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -193.294578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.294578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.294578 (E_RNA) where: Base-Base interactions energy: -111.679 where: short stacking energy: -60.296 Base-Backbone interact. energy: -0.249 local terms energy: -81.365739 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -6.043 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: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -200.187796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.187796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.187796 (E_RNA) where: Base-Base interactions energy: -119.166 where: short stacking energy: -58.053 Base-Backbone interact. energy: 0.603 local terms energy: -81.624401 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -3.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -110.544512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.544512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.544512 (E_RNA) where: Base-Base interactions energy: -42.676 where: short stacking energy: -38.725 Base-Backbone interact. energy: -0.380 local terms energy: -67.488465 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: 0.572 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: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -425.501801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.501801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.501801 (E_RNA) where: Base-Base interactions energy: -308.880 where: short stacking energy: -115.252 Base-Backbone interact. energy: -1.149 local terms energy: -115.472863 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -28.128 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: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -390.501048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.501048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.501048 (E_RNA) where: Base-Base interactions energy: -276.932 where: short stacking energy: -108.069 Base-Backbone interact. energy: -0.287 local terms energy: -113.304965 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -20.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -327.013512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.013512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.013512 (E_RNA) where: Base-Base interactions energy: -219.921 where: short stacking energy: -86.735 Base-Backbone interact. energy: -1.317 local terms energy: -105.775279 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -16.447 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -364.362172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.362172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.362172 (E_RNA) where: Base-Base interactions energy: -250.801 where: short stacking energy: -105.714 Base-Backbone interact. energy: -0.283 local terms energy: -113.277760 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -26.992 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: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -262.652426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.652426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.652426 (E_RNA) where: Base-Base interactions energy: -162.654 where: short stacking energy: -84.040 Base-Backbone interact. energy: -0.322 local terms energy: -100.663923 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -230.294673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.294673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.294673 (E_RNA) where: Base-Base interactions energy: -137.318 where: short stacking energy: -64.049 Base-Backbone interact. energy: -0.402 local terms energy: -92.574908 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -10.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -206.505918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.505918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.505918 (E_RNA) where: Base-Base interactions energy: -126.717 where: short stacking energy: -76.693 Base-Backbone interact. energy: -0.782 local terms energy: -79.006210 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -12.643 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: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -226.158083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.158083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.158083 (E_RNA) where: Base-Base interactions energy: -145.873 where: short stacking energy: -72.243 Base-Backbone interact. energy: -2.300 local terms energy: -77.985612 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -16.350 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: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -176.336363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.336363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.336363 (E_RNA) where: Base-Base interactions energy: -106.622 where: short stacking energy: -56.208 Base-Backbone interact. energy: 0.772 local terms energy: -70.485836 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -120.350511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.350511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.350511 (E_RNA) where: Base-Base interactions energy: -56.130 where: short stacking energy: -39.556 Base-Backbone interact. energy: 3.702 local terms energy: -67.922304 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: 1.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -442.881092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.881092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.881092 (E_RNA) where: Base-Base interactions energy: -310.019 where: short stacking energy: -113.332 Base-Backbone interact. energy: -0.553 local terms energy: -132.308562 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -378.031571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.031571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.031571 (E_RNA) where: Base-Base interactions energy: -267.271 where: short stacking energy: -108.688 Base-Backbone interact. energy: -0.234 local terms energy: -110.526837 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -24.526 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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -386.162596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.162596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.162596 (E_RNA) where: Base-Base interactions energy: -275.677 where: short stacking energy: -111.153 Base-Backbone interact. energy: 0.039 local terms energy: -110.524401 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -336.492389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.492389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.492389 (E_RNA) where: Base-Base interactions energy: -237.429 where: short stacking energy: -80.551 Base-Backbone interact. energy: -1.748 local terms energy: -97.314951 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -263.363733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.363733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.363733 (E_RNA) where: Base-Base interactions energy: -169.454 where: short stacking energy: -78.458 Base-Backbone interact. energy: -0.368 local terms energy: -95.779105 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -11.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -236.599466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.599466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.599466 (E_RNA) where: Base-Base interactions energy: -140.850 where: short stacking energy: -61.842 Base-Backbone interact. energy: -1.001 local terms energy: -94.748181 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -228.568404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.568404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.568404 (E_RNA) where: Base-Base interactions energy: -134.812 where: short stacking energy: -63.200 Base-Backbone interact. energy: 0.465 local terms energy: -94.221433 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -11.152 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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -227.762147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.762147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.762147 (E_RNA) where: Base-Base interactions energy: -136.440 where: short stacking energy: -61.115 Base-Backbone interact. energy: -0.982 local terms energy: -90.908340 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -8.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -148.693890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.693890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.693890 (E_RNA) where: Base-Base interactions energy: -83.858 where: short stacking energy: -38.460 Base-Backbone interact. energy: -0.175 local terms energy: -64.661254 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -3.579 tors. eta vs tors. theta energy: 2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -126.479619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.479619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.479619 (E_RNA) where: Base-Base interactions energy: -63.241 where: short stacking energy: -27.959 Base-Backbone interact. energy: 1.513 local terms energy: -64.751135 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: 8.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -410.004193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.004193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.004193 (E_RNA) where: Base-Base interactions energy: -304.085 where: short stacking energy: -111.852 Base-Backbone interact. energy: 2.492 local terms energy: -108.411512 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -23.052 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: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -391.727008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.727008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.727008 (E_RNA) where: Base-Base interactions energy: -277.188 where: short stacking energy: -105.114 Base-Backbone interact. energy: 2.227 local terms energy: -116.765852 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -369.543308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.543308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.543308 (E_RNA) where: Base-Base interactions energy: -258.796 where: short stacking energy: -93.628 Base-Backbone interact. energy: -0.191 local terms energy: -110.556195 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -331.005539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.005539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.005539 (E_RNA) where: Base-Base interactions energy: -224.223 where: short stacking energy: -86.748 Base-Backbone interact. energy: -0.196 local terms energy: -106.586510 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -18.243 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: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -248.575546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.575546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.575546 (E_RNA) where: Base-Base interactions energy: -154.795 where: short stacking energy: -69.894 Base-Backbone interact. energy: -0.292 local terms energy: -93.488663 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -242.098301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.098301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.098301 (E_RNA) where: Base-Base interactions energy: -144.100 where: short stacking energy: -53.550 Base-Backbone interact. energy: 1.280 local terms energy: -99.278248 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -14.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -210.120878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.120878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.120878 (E_RNA) where: Base-Base interactions energy: -106.108 where: short stacking energy: -57.348 Base-Backbone interact. energy: -0.808 local terms energy: -104.498832 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -15.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -201.619329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.619329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.619329 (E_RNA) where: Base-Base interactions energy: -117.086 where: short stacking energy: -67.737 Base-Backbone interact. energy: 0.932 local terms energy: -85.464607 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -141.207068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.207068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.207068 (E_RNA) where: Base-Base interactions energy: -79.098 where: short stacking energy: -34.505 Base-Backbone interact. energy: 0.518 local terms energy: -63.865976 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: 1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -133.541336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.541336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.541336 (E_RNA) where: Base-Base interactions energy: -63.128 where: short stacking energy: -37.635 Base-Backbone interact. energy: -0.360 local terms energy: -70.654450 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: 0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -406.286354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.286354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.286354 (E_RNA) where: Base-Base interactions energy: -297.991 where: short stacking energy: -107.652 Base-Backbone interact. energy: -0.297 local terms energy: -107.997935 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -23.727 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -379.901439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.901439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.901439 (E_RNA) where: Base-Base interactions energy: -252.767 where: short stacking energy: -99.653 Base-Backbone interact. energy: 0.304 local terms energy: -127.438395 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -28.123 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: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -371.907591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.907591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.907591 (E_RNA) where: Base-Base interactions energy: -266.580 where: short stacking energy: -106.998 Base-Backbone interact. energy: 1.379 local terms energy: -106.706934 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -336.342756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.342756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.342756 (E_RNA) where: Base-Base interactions energy: -228.652 where: short stacking energy: -92.114 Base-Backbone interact. energy: -2.090 local terms energy: -106.425140 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -242.401045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.401045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.401045 (E_RNA) where: Base-Base interactions energy: -150.074 where: short stacking energy: -81.724 Base-Backbone interact. energy: -0.346 local terms energy: -92.071505 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -14.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -248.896356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.896356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.896356 (E_RNA) where: Base-Base interactions energy: -155.137 where: short stacking energy: -76.832 Base-Backbone interact. energy: -0.410 local terms energy: -93.348833 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -202.541562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.541562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.541562 (E_RNA) where: Base-Base interactions energy: -111.709 where: short stacking energy: -67.225 Base-Backbone interact. energy: -0.697 local terms energy: -90.564113 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -12.572 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: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -208.769356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.769356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.769356 (E_RNA) where: Base-Base interactions energy: -125.200 where: short stacking energy: -67.637 Base-Backbone interact. energy: 1.179 local terms energy: -85.157191 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -10.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -145.249896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.249896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.249896 (E_RNA) where: Base-Base interactions energy: -68.866 where: short stacking energy: -40.003 Base-Backbone interact. energy: 2.764 local terms energy: -81.680578 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -10.287 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: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -131.037954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.037954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.037954 (E_RNA) where: Base-Base interactions energy: -59.466 where: short stacking energy: -36.256 Base-Backbone interact. energy: 0.807 local terms energy: -72.378932 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -8.671 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: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -406.125441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.125441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.125441 (E_RNA) where: Base-Base interactions energy: -280.533 where: short stacking energy: -115.018 Base-Backbone interact. energy: -0.194 local terms energy: -125.398906 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -33.320 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: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -378.685755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.685755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.685755 (E_RNA) where: Base-Base interactions energy: -271.880 where: short stacking energy: -100.148 Base-Backbone interact. energy: 1.010 local terms energy: -107.875735 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -381.327146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.327146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.327146 (E_RNA) where: Base-Base interactions energy: -267.741 where: short stacking energy: -109.767 Base-Backbone interact. energy: 0.487 local terms energy: -114.072702 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -16.360 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: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -332.416175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.416175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.416175 (E_RNA) where: Base-Base interactions energy: -226.791 where: short stacking energy: -79.917 Base-Backbone interact. energy: 0.344 local terms energy: -107.072536 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -17.652 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: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -249.818977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.818977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.818977 (E_RNA) where: Base-Base interactions energy: -160.305 where: short stacking energy: -83.908 Base-Backbone interact. energy: 0.141 local terms energy: -89.655093 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -13.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -215.932227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.932227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.932227 (E_RNA) where: Base-Base interactions energy: -108.927 where: short stacking energy: -63.690 Base-Backbone interact. energy: -0.332 local terms energy: -106.673777 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -11.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -239.429153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.429153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.429153 (E_RNA) where: Base-Base interactions energy: -147.312 where: short stacking energy: -78.823 Base-Backbone interact. energy: -1.398 local terms energy: -90.718952 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -15.706 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: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -143.577958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.577958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.577958 (E_RNA) where: Base-Base interactions energy: -65.843 where: short stacking energy: -34.178 Base-Backbone interact. energy: -0.176 local terms energy: -77.558980 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: 1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -183.289977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.289977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.289977 (E_RNA) where: Base-Base interactions energy: -107.127 where: short stacking energy: -47.019 Base-Backbone interact. energy: 0.262 local terms energy: -79.507445 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -104.784576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.784576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.784576 (E_RNA) where: Base-Base interactions energy: -34.891 where: short stacking energy: -31.770 Base-Backbone interact. energy: 0.225 local terms energy: -74.753332 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: 2.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.635 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -409.206033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.206033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.206033 (E_RNA) where: Base-Base interactions energy: -296.085 where: short stacking energy: -111.438 Base-Backbone interact. energy: 1.210 local terms energy: -114.332403 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -380.345907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.345907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.345907 (E_RNA) where: Base-Base interactions energy: -272.044 where: short stacking energy: -91.992 Base-Backbone interact. energy: -0.347 local terms energy: -107.955073 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -336.196040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.196040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.196040 (E_RNA) where: Base-Base interactions energy: -238.706 where: short stacking energy: -88.505 Base-Backbone interact. energy: -1.738 local terms energy: -97.038946 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -379.681864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.681864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.681864 (E_RNA) where: Base-Base interactions energy: -257.256 where: short stacking energy: -104.418 Base-Backbone interact. energy: 0.303 local terms energy: -122.728112 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -243.771789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.771789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.771789 (E_RNA) where: Base-Base interactions energy: -152.170 where: short stacking energy: -77.681 Base-Backbone interact. energy: -0.334 local terms energy: -91.435991 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -226.406942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.406942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.406942 (E_RNA) where: Base-Base interactions energy: -133.320 where: short stacking energy: -68.317 Base-Backbone interact. energy: -2.722 local terms energy: -90.390621 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -11.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -228.880141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.880141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.880141 (E_RNA) where: Base-Base interactions energy: -150.507 where: short stacking energy: -65.334 Base-Backbone interact. energy: -0.455 local terms energy: -78.088112 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -7.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -178.182077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.182077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.182077 (E_RNA) where: Base-Base interactions energy: -87.117 where: short stacking energy: -47.800 Base-Backbone interact. energy: -0.397 local terms energy: -90.667920 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -190.323347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.323347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.323347 (E_RNA) where: Base-Base interactions energy: -113.964 where: short stacking energy: -61.036 Base-Backbone interact. energy: -0.377 local terms energy: -75.982662 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: 0.895 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: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -119.284818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.284818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.284818 (E_RNA) where: Base-Base interactions energy: -46.032 where: short stacking energy: -32.753 Base-Backbone interact. energy: 1.294 local terms energy: -74.547777 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -411.401380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.401380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.401380 (E_RNA) where: Base-Base interactions energy: -301.348 where: short stacking energy: -120.570 Base-Backbone interact. energy: -0.756 local terms energy: -111.106524 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -372.184004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.184004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.184004 (E_RNA) where: Base-Base interactions energy: -259.790 where: short stacking energy: -97.789 Base-Backbone interact. energy: -1.243 local terms energy: -111.516637 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -355.504636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.504636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.504636 (E_RNA) where: Base-Base interactions energy: -250.657 where: short stacking energy: -98.302 Base-Backbone interact. energy: -0.045 local terms energy: -104.802531 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -360.964220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.964220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.964220 (E_RNA) where: Base-Base interactions energy: -253.016 where: short stacking energy: -100.024 Base-Backbone interact. energy: -0.512 local terms energy: -107.436154 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -233.249905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.249905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.249905 (E_RNA) where: Base-Base interactions energy: -143.504 where: short stacking energy: -59.175 Base-Backbone interact. energy: 1.293 local terms energy: -91.039639 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -235.069217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.069217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.069217 (E_RNA) where: Base-Base interactions energy: -146.569 where: short stacking energy: -80.047 Base-Backbone interact. energy: -2.436 local terms energy: -86.064340 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -15.549 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: 257 Temperature: 1.200000 Total energy: -198.551682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.551682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.551682 (E_RNA) where: Base-Base interactions energy: -120.877 where: short stacking energy: -50.998 Base-Backbone interact. energy: -1.561 local terms energy: -76.114353 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -0.208 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: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -184.340610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.340610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.340610 (E_RNA) where: Base-Base interactions energy: -107.199 where: short stacking energy: -58.385 Base-Backbone interact. energy: -0.404 local terms energy: -77.391797 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -15.198 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: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -166.205471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.205471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.205471 (E_RNA) where: Base-Base interactions energy: -89.238 where: short stacking energy: -45.828 Base-Backbone interact. energy: -0.366 local terms energy: -77.758112 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -105.794290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.794290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.794290 (E_RNA) where: Base-Base interactions energy: -40.430 where: short stacking energy: -33.055 Base-Backbone interact. energy: 0.235 local terms energy: -65.599421 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: 4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -425.071472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.071472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.071472 (E_RNA) where: Base-Base interactions energy: -304.156 where: short stacking energy: -120.522 Base-Backbone interact. energy: -0.973 local terms energy: -119.942548 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -29.212 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: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -377.262601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.262601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.262601 (E_RNA) where: Base-Base interactions energy: -257.457 where: short stacking energy: -93.953 Base-Backbone interact. energy: 0.045 local terms energy: -120.716487 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -378.126815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.126815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.126815 (E_RNA) where: Base-Base interactions energy: -265.398 where: short stacking energy: -106.349 Base-Backbone interact. energy: -0.424 local terms energy: -112.305076 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -345.605888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.605888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.605888 (E_RNA) where: Base-Base interactions energy: -238.089 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.650 local terms energy: -108.257230 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -239.269020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.269020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.269020 (E_RNA) where: Base-Base interactions energy: -142.840 where: short stacking energy: -71.075 Base-Backbone interact. energy: -2.415 local terms energy: -94.013404 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -12.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -226.866891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.866891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.866891 (E_RNA) where: Base-Base interactions energy: -144.047 where: short stacking energy: -64.552 Base-Backbone interact. energy: 0.246 local terms energy: -83.065794 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -212.479609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.479609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.479609 (E_RNA) where: Base-Base interactions energy: -129.309 where: short stacking energy: -53.299 Base-Backbone interact. energy: -0.523 local terms energy: -82.647606 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -192.944492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.944492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.944492 (E_RNA) where: Base-Base interactions energy: -123.254 where: short stacking energy: -56.280 Base-Backbone interact. energy: 2.683 local terms energy: -73.587299 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -106.559521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.559521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.559521 (E_RNA) where: Base-Base interactions energy: -43.366 where: short stacking energy: -33.219 Base-Backbone interact. energy: 0.457 local terms energy: -64.317194 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: 0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -173.606092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.606092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.606092 (E_RNA) where: Base-Base interactions energy: -100.845 where: short stacking energy: -54.900 Base-Backbone interact. energy: -0.236 local terms energy: -72.526070 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -426.131562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.131562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.131562 (E_RNA) where: Base-Base interactions energy: -301.801 where: short stacking energy: -117.673 Base-Backbone interact. energy: -0.135 local terms energy: -124.195863 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -17.745 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: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -383.480857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.480857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.480857 (E_RNA) where: Base-Base interactions energy: -274.489 where: short stacking energy: -99.740 Base-Backbone interact. energy: -0.300 local terms energy: -108.691992 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -23.208 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: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -363.537251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.537251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.537251 (E_RNA) where: Base-Base interactions energy: -249.566 where: short stacking energy: -102.557 Base-Backbone interact. energy: -1.134 local terms energy: -112.837101 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -22.084 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: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -318.987663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.987663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.987663 (E_RNA) where: Base-Base interactions energy: -221.239 where: short stacking energy: -95.616 Base-Backbone interact. energy: -0.940 local terms energy: -97.512531 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -202.374904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.374904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.374904 (E_RNA) where: Base-Base interactions energy: -104.548 where: short stacking energy: -63.459 Base-Backbone interact. energy: -0.383 local terms energy: -97.443755 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -8.034 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: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -241.845316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.845316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.845316 (E_RNA) where: Base-Base interactions energy: -150.202 where: short stacking energy: -72.847 Base-Backbone interact. energy: 0.619 local terms energy: -92.552137 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -227.781503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.781503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.781503 (E_RNA) where: Base-Base interactions energy: -137.695 where: short stacking energy: -62.790 Base-Backbone interact. energy: 0.595 local terms energy: -90.681812 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -10.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -236.168431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.168431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.168431 (E_RNA) where: Base-Base interactions energy: -147.243 where: short stacking energy: -58.481 Base-Backbone interact. energy: -0.309 local terms energy: -88.616394 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -10.292 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: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -116.362011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.362011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.362011 (E_RNA) where: Base-Base interactions energy: -46.794 where: short stacking energy: -31.190 Base-Backbone interact. energy: -0.780 local terms energy: -69.719456 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: 0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -167.238675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.238675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.238675 (E_RNA) where: Base-Base interactions energy: -75.246 where: short stacking energy: -30.267 Base-Backbone interact. energy: 0.163 local terms energy: -92.155744 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -1.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -418.258213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.258213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.258213 (E_RNA) where: Base-Base interactions energy: -286.777 where: short stacking energy: -112.939 Base-Backbone interact. energy: -0.418 local terms energy: -131.063397 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -395.648520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.648520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.648520 (E_RNA) where: Base-Base interactions energy: -274.839 where: short stacking energy: -108.189 Base-Backbone interact. energy: -0.583 local terms energy: -120.226267 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -358.013642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.013642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.013642 (E_RNA) where: Base-Base interactions energy: -245.660 where: short stacking energy: -101.756 Base-Backbone interact. energy: -0.217 local terms energy: -114.091167 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -325.728704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.728704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.728704 (E_RNA) where: Base-Base interactions energy: -221.803 where: short stacking energy: -88.611 Base-Backbone interact. energy: -0.734 local terms energy: -103.540687 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -250.642299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.642299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.642299 (E_RNA) where: Base-Base interactions energy: -151.980 where: short stacking energy: -78.282 Base-Backbone interact. energy: -0.340 local terms energy: -101.519562 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -207.373230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.373230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.373230 (E_RNA) where: Base-Base interactions energy: -109.818 where: short stacking energy: -71.273 Base-Backbone interact. energy: -0.086 local terms energy: -97.468738 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -13.087 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: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -225.567727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.567727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.567727 (E_RNA) where: Base-Base interactions energy: -135.182 where: short stacking energy: -56.860 Base-Backbone interact. energy: -0.602 local terms energy: -89.784151 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -11.944 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: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -188.266824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.266824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.266824 (E_RNA) where: Base-Base interactions energy: -96.693 where: short stacking energy: -54.848 Base-Backbone interact. energy: -0.293 local terms energy: -91.280930 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -191.641084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.641084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.641084 (E_RNA) where: Base-Base interactions energy: -118.033 where: short stacking energy: -68.172 Base-Backbone interact. energy: 1.041 local terms energy: -74.648723 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -116.194298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.194298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.194298 (E_RNA) where: Base-Base interactions energy: -46.191 where: short stacking energy: -29.701 Base-Backbone interact. energy: -0.306 local terms energy: -73.231074 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -3.462 tors. eta vs tors. theta energy: -2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -405.047708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.047708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.047708 (E_RNA) where: Base-Base interactions energy: -283.795 where: short stacking energy: -109.212 Base-Backbone interact. energy: -0.490 local terms energy: -120.762459 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -382.031777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.031777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.031777 (E_RNA) where: Base-Base interactions energy: -265.670 where: short stacking energy: -107.681 Base-Backbone interact. energy: 0.097 local terms energy: -116.459217 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -378.433721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.433721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.433721 (E_RNA) where: Base-Base interactions energy: -256.651 where: short stacking energy: -112.466 Base-Backbone interact. energy: -0.245 local terms energy: -121.537476 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -31.277 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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -335.403288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.403288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.403288 (E_RNA) where: Base-Base interactions energy: -233.377 where: short stacking energy: -101.091 Base-Backbone interact. energy: -1.020 local terms energy: -101.006844 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -269.951584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.951584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.951584 (E_RNA) where: Base-Base interactions energy: -176.393 where: short stacking energy: -75.646 Base-Backbone interact. energy: -0.662 local terms energy: -92.897429 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -213.818531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.818531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.818531 (E_RNA) where: Base-Base interactions energy: -121.453 where: short stacking energy: -55.145 Base-Backbone interact. energy: -0.189 local terms energy: -94.233166 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -12.138 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: 2.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -204.602374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.602374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.602374 (E_RNA) where: Base-Base interactions energy: -118.004 where: short stacking energy: -60.341 Base-Backbone interact. energy: -0.125 local terms energy: -86.473159 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -202.515815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.515815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.515815 (E_RNA) where: Base-Base interactions energy: -103.293 where: short stacking energy: -53.835 Base-Backbone interact. energy: -0.091 local terms energy: -99.131446 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -191.967341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.967341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.967341 (E_RNA) where: Base-Base interactions energy: -104.769 where: short stacking energy: -59.609 Base-Backbone interact. energy: -0.296 local terms energy: -87.355885 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -9.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -122.819611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.819611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.819611 (E_RNA) where: Base-Base interactions energy: -42.681 where: short stacking energy: -41.263 Base-Backbone interact. energy: 3.265 local terms energy: -84.328740 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -378.236202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.236202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.236202 (E_RNA) where: Base-Base interactions energy: -253.568 where: short stacking energy: -102.992 Base-Backbone interact. energy: -0.577 local terms energy: -124.187221 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -27.313 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: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -391.634887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.634887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.634887 (E_RNA) where: Base-Base interactions energy: -276.383 where: short stacking energy: -104.778 Base-Backbone interact. energy: -0.242 local terms energy: -115.009954 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -17.786 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: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -369.651582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.651582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.651582 (E_RNA) where: Base-Base interactions energy: -249.166 where: short stacking energy: -90.523 Base-Backbone interact. energy: -0.765 local terms energy: -119.720418 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -30.415 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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -318.682884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.682884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.682884 (E_RNA) where: Base-Base interactions energy: -216.582 where: short stacking energy: -92.972 Base-Backbone interact. energy: -0.769 local terms energy: -101.331956 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -20.593 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: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -283.979719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.979719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.979719 (E_RNA) where: Base-Base interactions energy: -186.911 where: short stacking energy: -83.366 Base-Backbone interact. energy: 0.051 local terms energy: -97.120303 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -216.627718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.627718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.627718 (E_RNA) where: Base-Base interactions energy: -122.092 where: short stacking energy: -61.202 Base-Backbone interact. energy: -0.552 local terms energy: -94.095539 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -8.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -202.272832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.272832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.272832 (E_RNA) where: Base-Base interactions energy: -114.545 where: short stacking energy: -64.056 Base-Backbone interact. energy: 1.125 local terms energy: -88.852663 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -12.194 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: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -238.678558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.678558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.678558 (E_RNA) where: Base-Base interactions energy: -160.935 where: short stacking energy: -67.161 Base-Backbone interact. energy: 0.462 local terms energy: -78.204947 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -182.170086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.170086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.170086 (E_RNA) where: Base-Base interactions energy: -97.254 where: short stacking energy: -58.553 Base-Backbone interact. energy: -0.254 local terms energy: -85.043690 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -15.910 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: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -112.837785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.837785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.837785 (E_RNA) where: Base-Base interactions energy: -43.071 where: short stacking energy: -42.012 Base-Backbone interact. energy: -0.086 local terms energy: -69.680239 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: 1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -389.778216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.778216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.778216 (E_RNA) where: Base-Base interactions energy: -268.307 where: short stacking energy: -108.204 Base-Backbone interact. energy: -0.332 local terms energy: -122.698743 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -387.365984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.365984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.365984 (E_RNA) where: Base-Base interactions energy: -263.993 where: short stacking energy: -108.097 Base-Backbone interact. energy: -0.430 local terms energy: -123.357563 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -400.419977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.419977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.419977 (E_RNA) where: Base-Base interactions energy: -276.888 where: short stacking energy: -119.250 Base-Backbone interact. energy: 0.148 local terms energy: -123.679653 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -320.565385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.565385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.565385 (E_RNA) where: Base-Base interactions energy: -225.975 where: short stacking energy: -91.430 Base-Backbone interact. energy: 2.032 local terms energy: -96.622173 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -12.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -282.355257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.355257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.355257 (E_RNA) where: Base-Base interactions energy: -194.913 where: short stacking energy: -82.329 Base-Backbone interact. energy: -1.063 local terms energy: -86.379186 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -11.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -275.302192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.302192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.302192 (E_RNA) where: Base-Base interactions energy: -182.936 where: short stacking energy: -83.605 Base-Backbone interact. energy: -0.223 local terms energy: -92.143457 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -16.784 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: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -233.678650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.678650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.678650 (E_RNA) where: Base-Base interactions energy: -134.481 where: short stacking energy: -69.240 Base-Backbone interact. energy: -1.824 local terms energy: -97.373726 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -195.851899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.851899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.851899 (E_RNA) where: Base-Base interactions energy: -109.991 where: short stacking energy: -54.176 Base-Backbone interact. energy: 2.633 local terms energy: -88.493671 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -10.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -215.659785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.659785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.659785 (E_RNA) where: Base-Base interactions energy: -122.205 where: short stacking energy: -61.030 Base-Backbone interact. energy: -0.178 local terms energy: -93.276544 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -139.273546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.273546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.273546 (E_RNA) where: Base-Base interactions energy: -62.175 where: short stacking energy: -36.669 Base-Backbone interact. energy: -0.286 local terms energy: -76.812563 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: 1.014 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: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -392.527804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.527804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.527804 (E_RNA) where: Base-Base interactions energy: -270.648 where: short stacking energy: -101.902 Base-Backbone interact. energy: -0.412 local terms energy: -121.467852 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -376.993735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.993735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.993735 (E_RNA) where: Base-Base interactions energy: -262.828 where: short stacking energy: -106.148 Base-Backbone interact. energy: -0.740 local terms energy: -113.425421 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -25.469 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: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -407.093284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.093284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.093284 (E_RNA) where: Base-Base interactions energy: -277.633 where: short stacking energy: -115.603 Base-Backbone interact. energy: -0.461 local terms energy: -128.998512 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -312.851910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.851910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.851910 (E_RNA) where: Base-Base interactions energy: -215.524 where: short stacking energy: -77.115 Base-Backbone interact. energy: -0.461 local terms energy: -97.726030 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -7.662 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: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -259.972865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.972865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.972865 (E_RNA) where: Base-Base interactions energy: -169.578 where: short stacking energy: -61.703 Base-Backbone interact. energy: -0.600 local terms energy: -89.795178 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -238.016971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.016971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.016971 (E_RNA) where: Base-Base interactions energy: -157.466 where: short stacking energy: -70.790 Base-Backbone interact. energy: -0.619 local terms energy: -79.932146 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -10.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -240.623639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.623639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.623639 (E_RNA) where: Base-Base interactions energy: -145.352 where: short stacking energy: -66.150 Base-Backbone interact. energy: 0.865 local terms energy: -96.137527 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -16.959 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: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -202.795118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.795118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.795118 (E_RNA) where: Base-Base interactions energy: -132.930 where: short stacking energy: -53.200 Base-Backbone interact. energy: 0.728 local terms energy: -70.593823 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -0.697 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: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -122.841636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.841636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.841636 (E_RNA) where: Base-Base interactions energy: -54.436 where: short stacking energy: -39.830 Base-Backbone interact. energy: 3.229 local terms energy: -71.634917 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: 2.380 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: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -174.161775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.161775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.161775 (E_RNA) where: Base-Base interactions energy: -100.295 where: short stacking energy: -58.235 Base-Backbone interact. energy: -0.364 local terms energy: -73.503050 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -401.424740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.424740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.424740 (E_RNA) where: Base-Base interactions energy: -274.469 where: short stacking energy: -113.744 Base-Backbone interact. energy: -0.213 local terms energy: -128.422805 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -418.072687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.072687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.072687 (E_RNA) where: Base-Base interactions energy: -288.257 where: short stacking energy: -117.568 Base-Backbone interact. energy: -1.252 local terms energy: -128.563851 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -376.211531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.211531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.211531 (E_RNA) where: Base-Base interactions energy: -260.727 where: short stacking energy: -103.450 Base-Backbone interact. energy: -0.030 local terms energy: -115.454971 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -325.487891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.487891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.487891 (E_RNA) where: Base-Base interactions energy: -219.521 where: short stacking energy: -93.887 Base-Backbone interact. energy: -1.006 local terms energy: -104.961426 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -278.323615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.323615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.323615 (E_RNA) where: Base-Base interactions energy: -188.808 where: short stacking energy: -79.804 Base-Backbone interact. energy: -0.307 local terms energy: -90.591282 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -14.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -248.345316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.345316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.345316 (E_RNA) where: Base-Base interactions energy: -166.356 where: short stacking energy: -69.423 Base-Backbone interact. energy: -1.017 local terms energy: -80.971625 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -11.835 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: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -246.566534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.566534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.566534 (E_RNA) where: Base-Base interactions energy: -154.685 where: short stacking energy: -78.750 Base-Backbone interact. energy: -0.703 local terms energy: -91.564962 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -15.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -243.240298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.240298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.240298 (E_RNA) where: Base-Base interactions energy: -148.119 where: short stacking energy: -66.776 Base-Backbone interact. energy: -0.338 local terms energy: -95.358522 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -149.788103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.788103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.788103 (E_RNA) where: Base-Base interactions energy: -67.266 where: short stacking energy: -38.905 Base-Backbone interact. energy: -2.735 local terms energy: -79.786697 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -167.234700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.234700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.234700 (E_RNA) where: Base-Base interactions energy: -89.534 where: short stacking energy: -44.178 Base-Backbone interact. energy: -0.249 local terms energy: -77.452278 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -418.438185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.438185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.438185 (E_RNA) where: Base-Base interactions energy: -282.885 where: short stacking energy: -116.452 Base-Backbone interact. energy: -0.105 local terms energy: -135.447959 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -400.431126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.431126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.431126 (E_RNA) where: Base-Base interactions energy: -280.114 where: short stacking energy: -117.908 Base-Backbone interact. energy: -1.241 local terms energy: -120.751545 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -380.042000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.042000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.042000 (E_RNA) where: Base-Base interactions energy: -265.268 where: short stacking energy: -103.104 Base-Backbone interact. energy: -0.783 local terms energy: -114.537087 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -324.712814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.712814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.712814 (E_RNA) where: Base-Base interactions energy: -227.966 where: short stacking energy: -93.317 Base-Backbone interact. energy: 2.686 local terms energy: -99.505499 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -260.524085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.524085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.524085 (E_RNA) where: Base-Base interactions energy: -160.775 where: short stacking energy: -78.158 Base-Backbone interact. energy: -0.707 local terms energy: -99.042308 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -229.320206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.320206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.320206 (E_RNA) where: Base-Base interactions energy: -154.344 where: short stacking energy: -68.640 Base-Backbone interact. energy: -0.651 local terms energy: -74.911891 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -246.736446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.736446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.736446 (E_RNA) where: Base-Base interactions energy: -151.846 where: short stacking energy: -76.181 Base-Backbone interact. energy: 0.140 local terms energy: -95.040961 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -211.527020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.527020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.527020 (E_RNA) where: Base-Base interactions energy: -127.775 where: short stacking energy: -58.508 Base-Backbone interact. energy: -2.423 local terms energy: -81.329302 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -187.642315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.642315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.642315 (E_RNA) where: Base-Base interactions energy: -116.395 where: short stacking energy: -53.900 Base-Backbone interact. energy: 1.028 local terms energy: -72.275514 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -3.734 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: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -133.048116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.048116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.048116 (E_RNA) where: Base-Base interactions energy: -53.455 where: short stacking energy: -37.576 Base-Backbone interact. energy: 2.952 local terms energy: -82.545539 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -10.710 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: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -417.957516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.957516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.957516 (E_RNA) where: Base-Base interactions energy: -290.305 where: short stacking energy: -122.319 Base-Backbone interact. energy: -0.111 local terms energy: -127.541532 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -379.708968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.708968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.708968 (E_RNA) where: Base-Base interactions energy: -263.274 where: short stacking energy: -110.102 Base-Backbone interact. energy: -0.209 local terms energy: -116.736491 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -385.159195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.159195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.159195 (E_RNA) where: Base-Base interactions energy: -281.229 where: short stacking energy: -100.802 Base-Backbone interact. energy: -0.435 local terms energy: -103.495139 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -318.850788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.850788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.850788 (E_RNA) where: Base-Base interactions energy: -214.235 where: short stacking energy: -85.813 Base-Backbone interact. energy: 0.683 local terms energy: -105.299571 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -15.243 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: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -235.612216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.612216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.612216 (E_RNA) where: Base-Base interactions energy: -142.367 where: short stacking energy: -70.260 Base-Backbone interact. energy: -0.787 local terms energy: -92.457896 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -229.796489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.796489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.796489 (E_RNA) where: Base-Base interactions energy: -143.011 where: short stacking energy: -56.859 Base-Backbone interact. energy: -0.406 local terms energy: -86.982791 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -6.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -254.402374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.402374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.402374 (E_RNA) where: Base-Base interactions energy: -146.172 where: short stacking energy: -74.848 Base-Backbone interact. energy: -1.241 local terms energy: -106.989077 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -198.997688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.997688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.997688 (E_RNA) where: Base-Base interactions energy: -117.919 where: short stacking energy: -61.814 Base-Backbone interact. energy: -1.183 local terms energy: -79.952879 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -4.595 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -167.533924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.533924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.533924 (E_RNA) where: Base-Base interactions energy: -97.256 where: short stacking energy: -55.450 Base-Backbone interact. energy: 0.237 local terms energy: -70.514945 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -2.611 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: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -104.030136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.030136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.030136 (E_RNA) where: Base-Base interactions energy: -38.601 where: short stacking energy: -26.440 Base-Backbone interact. energy: 0.126 local terms energy: -65.554570 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: 3.145 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: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -418.627487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.627487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.627487 (E_RNA) where: Base-Base interactions energy: -294.730 where: short stacking energy: -115.609 Base-Backbone interact. energy: -0.087 local terms energy: -124.833743 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -394.032432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.032432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.032432 (E_RNA) where: Base-Base interactions energy: -272.896 where: short stacking energy: -107.670 Base-Backbone interact. energy: 1.054 local terms energy: -122.190849 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -371.199609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.199609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.199609 (E_RNA) where: Base-Base interactions energy: -266.139 where: short stacking energy: -94.593 Base-Backbone interact. energy: -1.031 local terms energy: -104.029513 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -341.145197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.145197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.145197 (E_RNA) where: Base-Base interactions energy: -231.871 where: short stacking energy: -102.367 Base-Backbone interact. energy: -0.932 local terms energy: -108.797723 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -231.922365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.922365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.922365 (E_RNA) where: Base-Base interactions energy: -145.754 where: short stacking energy: -67.711 Base-Backbone interact. energy: -0.329 local terms energy: -85.838577 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -12.372 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: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -221.040198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.040198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.040198 (E_RNA) where: Base-Base interactions energy: -127.786 where: short stacking energy: -64.732 Base-Backbone interact. energy: -0.485 local terms energy: -92.769076 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -15.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -239.604529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.604529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.604529 (E_RNA) where: Base-Base interactions energy: -152.236 where: short stacking energy: -74.928 Base-Backbone interact. energy: -0.358 local terms energy: -87.010366 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -14.364 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: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -197.068327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.068327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.068327 (E_RNA) where: Base-Base interactions energy: -119.115 where: short stacking energy: -70.287 Base-Backbone interact. energy: -0.183 local terms energy: -77.771206 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -125.289437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.289437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.289437 (E_RNA) where: Base-Base interactions energy: -52.462 where: short stacking energy: -38.946 Base-Backbone interact. energy: -0.296 local terms energy: -72.698035 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -3.373 tors. eta vs tors. theta energy: -2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -185.739896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.739896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.739896 (E_RNA) where: Base-Base interactions energy: -107.527 where: short stacking energy: -48.837 Base-Backbone interact. energy: -2.434 local terms energy: -75.778611 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -1.695 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: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -411.546283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.546283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.546283 (E_RNA) where: Base-Base interactions energy: -292.365 where: short stacking energy: -107.606 Base-Backbone interact. energy: -1.886 local terms energy: -119.152228 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -386.962919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.962919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.962919 (E_RNA) where: Base-Base interactions energy: -267.072 where: short stacking energy: -109.227 Base-Backbone interact. energy: -0.570 local terms energy: -119.954618 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -376.485062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.485062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.485062 (E_RNA) where: Base-Base interactions energy: -260.545 where: short stacking energy: -109.604 Base-Backbone interact. energy: -0.465 local terms energy: -115.475620 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -326.764550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.764550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.764550 (E_RNA) where: Base-Base interactions energy: -222.175 where: short stacking energy: -91.419 Base-Backbone interact. energy: -0.805 local terms energy: -103.913050 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -246.665055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.665055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.665055 (E_RNA) where: Base-Base interactions energy: -145.460 where: short stacking energy: -71.210 Base-Backbone interact. energy: -0.837 local terms energy: -101.543775 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -11.736 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: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -237.863532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.863532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.863532 (E_RNA) where: Base-Base interactions energy: -157.798 where: short stacking energy: -57.767 Base-Backbone interact. energy: 0.256 local terms energy: -80.321193 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -192.447715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.447715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.447715 (E_RNA) where: Base-Base interactions energy: -104.614 where: short stacking energy: -59.660 Base-Backbone interact. energy: -0.411 local terms energy: -87.732713 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -213.730155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.730155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.730155 (E_RNA) where: Base-Base interactions energy: -129.027 where: short stacking energy: -54.871 Base-Backbone interact. energy: -0.517 local terms energy: -84.185387 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -9.979 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: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -163.110880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.110880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.110880 (E_RNA) where: Base-Base interactions energy: -81.279 where: short stacking energy: -46.858 Base-Backbone interact. energy: -0.507 local terms energy: -81.324610 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -161.324244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.324244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.324244 (E_RNA) where: Base-Base interactions energy: -91.452 where: short stacking energy: -41.675 Base-Backbone interact. energy: -1.129 local terms energy: -68.836706 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -412.463742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.463742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.463742 (E_RNA) where: Base-Base interactions energy: -297.524 where: short stacking energy: -113.220 Base-Backbone interact. energy: -0.247 local terms energy: -115.068733 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -398.880997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.880997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.880997 (E_RNA) where: Base-Base interactions energy: -267.316 where: short stacking energy: -113.194 Base-Backbone interact. energy: -0.295 local terms energy: -131.284956 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -365.954587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.954587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.954587 (E_RNA) where: Base-Base interactions energy: -255.636 where: short stacking energy: -106.021 Base-Backbone interact. energy: -0.435 local terms energy: -109.883390 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -13.529 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: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -328.230047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.230047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.230047 (E_RNA) where: Base-Base interactions energy: -228.334 where: short stacking energy: -91.378 Base-Backbone interact. energy: -0.830 local terms energy: -99.107181 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -280.398736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.398736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.398736 (E_RNA) where: Base-Base interactions energy: -179.245 where: short stacking energy: -79.141 Base-Backbone interact. energy: -0.313 local terms energy: -100.840422 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -13.326 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: 270 Temperature: 1.150000 Total energy: -239.014154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.014154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.014154 (E_RNA) where: Base-Base interactions energy: -149.897 where: short stacking energy: -62.583 Base-Backbone interact. energy: -1.406 local terms energy: -87.711063 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -10.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -216.272117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.272117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.272117 (E_RNA) where: Base-Base interactions energy: -141.070 where: short stacking energy: -53.632 Base-Backbone interact. energy: -0.533 local terms energy: -74.669570 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -12.200 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: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -190.161737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.161737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.161737 (E_RNA) where: Base-Base interactions energy: -96.982 where: short stacking energy: -59.318 Base-Backbone interact. energy: -0.242 local terms energy: -92.937257 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -10.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -178.420065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.420065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.420065 (E_RNA) where: Base-Base interactions energy: -102.326 where: short stacking energy: -56.780 Base-Backbone interact. energy: -0.521 local terms energy: -75.607903 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -125.507620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.507620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.507620 (E_RNA) where: Base-Base interactions energy: -43.622 where: short stacking energy: -19.229 Base-Backbone interact. energy: -0.677 local terms energy: -81.208889 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -14.335 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: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -420.646380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.646380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.646380 (E_RNA) where: Base-Base interactions energy: -291.448 where: short stacking energy: -111.530 Base-Backbone interact. energy: -1.546 local terms energy: -131.900634 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -381.869341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.869341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.869341 (E_RNA) where: Base-Base interactions energy: -274.215 where: short stacking energy: -105.092 Base-Backbone interact. energy: -0.542 local terms energy: -107.111994 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -361.876903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.876903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.876903 (E_RNA) where: Base-Base interactions energy: -249.345 where: short stacking energy: -95.797 Base-Backbone interact. energy: 0.839 local terms energy: -113.371120 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -278.781509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.781509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.781509 (E_RNA) where: Base-Base interactions energy: -169.171 where: short stacking energy: -75.008 Base-Backbone interact. energy: -0.247 local terms energy: -109.363128 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -16.352 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: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -331.365691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.365691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.365691 (E_RNA) where: Base-Base interactions energy: -223.269 where: short stacking energy: -91.837 Base-Backbone interact. energy: -0.497 local terms energy: -107.676528 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -233.634852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.634852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.634852 (E_RNA) where: Base-Base interactions energy: -144.461 where: short stacking energy: -58.879 Base-Backbone interact. energy: -0.042 local terms energy: -89.131219 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -13.236 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: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -188.787751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.787751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.787751 (E_RNA) where: Base-Base interactions energy: -95.223 where: short stacking energy: -51.059 Base-Backbone interact. energy: -0.446 local terms energy: -93.118672 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -13.106 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: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -205.120176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.120176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.120176 (E_RNA) where: Base-Base interactions energy: -107.851 where: short stacking energy: -62.271 Base-Backbone interact. energy: 0.778 local terms energy: -98.283903 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -164.386753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.386753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.386753 (E_RNA) where: Base-Base interactions energy: -93.548 where: short stacking energy: -50.155 Base-Backbone interact. energy: 0.091 local terms energy: -70.929743 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -5.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -130.294414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.294414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.294414 (E_RNA) where: Base-Base interactions energy: -51.570 where: short stacking energy: -45.139 Base-Backbone interact. energy: -0.161 local terms energy: -78.563556 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -412.412052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.412052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.412052 (E_RNA) where: Base-Base interactions energy: -293.806 where: short stacking energy: -112.912 Base-Backbone interact. energy: -0.199 local terms energy: -118.891283 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -382.444622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.444622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.444622 (E_RNA) where: Base-Base interactions energy: -261.606 where: short stacking energy: -102.744 Base-Backbone interact. energy: -0.919 local terms energy: -120.224949 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -336.621027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.621027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.621027 (E_RNA) where: Base-Base interactions energy: -232.657 where: short stacking energy: -100.932 Base-Backbone interact. energy: -0.282 local terms energy: -103.977206 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -292.276645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.276645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.276645 (E_RNA) where: Base-Base interactions energy: -192.213 where: short stacking energy: -83.401 Base-Backbone interact. energy: -0.525 local terms energy: -99.584713 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -327.327712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.327712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.327712 (E_RNA) where: Base-Base interactions energy: -241.752 where: short stacking energy: -91.890 Base-Backbone interact. energy: 0.656 local terms energy: -86.232541 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -15.918 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: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -250.988125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.988125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.988125 (E_RNA) where: Base-Base interactions energy: -152.367 where: short stacking energy: -76.029 Base-Backbone interact. energy: -1.038 local terms energy: -97.959962 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -12.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -224.106921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.106921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.106921 (E_RNA) where: Base-Base interactions energy: -129.925 where: short stacking energy: -83.497 Base-Backbone interact. energy: -0.831 local terms energy: -94.085541 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -179.933545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.933545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.933545 (E_RNA) where: Base-Base interactions energy: -102.469 where: short stacking energy: -60.053 Base-Backbone interact. energy: -0.329 local terms energy: -77.869125 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -8.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -138.504848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.504848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.504848 (E_RNA) where: Base-Base interactions energy: -71.848 where: short stacking energy: -55.259 Base-Backbone interact. energy: -0.920 local terms energy: -66.888456 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -0.537 tors. eta vs tors. theta energy: -1.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -162.122419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.122419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.122419 (E_RNA) where: Base-Base interactions energy: -95.453 where: short stacking energy: -44.545 Base-Backbone interact. energy: -0.538 local terms energy: -66.130963 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -2.550 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: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -403.495906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.495906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.495906 (E_RNA) where: Base-Base interactions energy: -285.167 where: short stacking energy: -108.930 Base-Backbone interact. energy: -0.518 local terms energy: -117.811312 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -14.783 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: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -379.870416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.870416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.870416 (E_RNA) where: Base-Base interactions energy: -258.480 where: short stacking energy: -110.957 Base-Backbone interact. energy: -0.655 local terms energy: -120.735935 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -22.639 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: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -331.043664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.043664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.043664 (E_RNA) where: Base-Base interactions energy: -213.041 where: short stacking energy: -87.951 Base-Backbone interact. energy: 0.107 local terms energy: -118.109715 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -330.864836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.864836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.864836 (E_RNA) where: Base-Base interactions energy: -225.113 where: short stacking energy: -82.218 Base-Backbone interact. energy: -0.976 local terms energy: -105.614180 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -16.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -270.217260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.217260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.217260 (E_RNA) where: Base-Base interactions energy: -171.602 where: short stacking energy: -87.548 Base-Backbone interact. energy: -0.213 local terms energy: -98.402324 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -13.502 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -227.338848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.338848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.338848 (E_RNA) where: Base-Base interactions energy: -135.178 where: short stacking energy: -69.703 Base-Backbone interact. energy: -0.315 local terms energy: -92.902962 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -197.199035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.199035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.199035 (E_RNA) where: Base-Base interactions energy: -119.088 where: short stacking energy: -49.426 Base-Backbone interact. energy: -0.780 local terms energy: -77.331435 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -5.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -191.163454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.163454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.163454 (E_RNA) where: Base-Base interactions energy: -110.457 where: short stacking energy: -59.910 Base-Backbone interact. energy: -0.058 local terms energy: -81.167730 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -129.795294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.795294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.795294 (E_RNA) where: Base-Base interactions energy: -66.706 where: short stacking energy: -34.978 Base-Backbone interact. energy: -0.154 local terms energy: -62.935323 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -10.143 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: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -138.169565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.169565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.169565 (E_RNA) where: Base-Base interactions energy: -81.645 where: short stacking energy: -39.194 Base-Backbone interact. energy: -0.228 local terms energy: -56.296292 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: 0.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -418.296885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.296885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.296885 (E_RNA) where: Base-Base interactions energy: -291.865 where: short stacking energy: -114.487 Base-Backbone interact. energy: -0.072 local terms energy: -126.359162 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -390.513574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.513574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.513574 (E_RNA) where: Base-Base interactions energy: -261.424 where: short stacking energy: -107.640 Base-Backbone interact. energy: -0.362 local terms energy: -128.727839 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -329.514163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.514163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.514163 (E_RNA) where: Base-Base interactions energy: -227.046 where: short stacking energy: -92.376 Base-Backbone interact. energy: 0.717 local terms energy: -103.185051 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -18.609 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: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -329.552351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.552351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.552351 (E_RNA) where: Base-Base interactions energy: -219.935 where: short stacking energy: -94.043 Base-Backbone interact. energy: -0.427 local terms energy: -109.986457 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -283.461220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.461220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.461220 (E_RNA) where: Base-Base interactions energy: -185.928 where: short stacking energy: -87.379 Base-Backbone interact. energy: -0.155 local terms energy: -97.378154 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -223.796558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.796558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.796558 (E_RNA) where: Base-Base interactions energy: -135.872 where: short stacking energy: -59.336 Base-Backbone interact. energy: -0.026 local terms energy: -88.862661 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -5.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -195.850904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.850904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.850904 (E_RNA) where: Base-Base interactions energy: -105.402 where: short stacking energy: -58.011 Base-Backbone interact. energy: -0.330 local terms energy: -90.785317 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -9.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -225.838872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.838872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.838872 (E_RNA) where: Base-Base interactions energy: -133.657 where: short stacking energy: -55.207 Base-Backbone interact. energy: -0.881 local terms energy: -91.301120 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -145.054700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.054700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.054700 (E_RNA) where: Base-Base interactions energy: -73.097 where: short stacking energy: -29.573 Base-Backbone interact. energy: -0.184 local terms energy: -71.774327 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: 7.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -108.352926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.352926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.352926 (E_RNA) where: Base-Base interactions energy: -39.754 where: short stacking energy: -36.780 Base-Backbone interact. energy: -0.267 local terms energy: -70.472989 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -11.331 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -422.638907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.638907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.638907 (E_RNA) where: Base-Base interactions energy: -296.853 where: short stacking energy: -124.301 Base-Backbone interact. energy: -0.103 local terms energy: -125.682760 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -383.799913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.799913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.799913 (E_RNA) where: Base-Base interactions energy: -263.424 where: short stacking energy: -112.286 Base-Backbone interact. energy: -0.439 local terms energy: -119.936986 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -325.567212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.567212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.567212 (E_RNA) where: Base-Base interactions energy: -225.959 where: short stacking energy: -92.063 Base-Backbone interact. energy: -1.312 local terms energy: -98.296449 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -12.112 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: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -352.153562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.153562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.153562 (E_RNA) where: Base-Base interactions energy: -235.694 where: short stacking energy: -97.187 Base-Backbone interact. energy: -0.541 local terms energy: -116.102616 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -299.881991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.881991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.881991 (E_RNA) where: Base-Base interactions energy: -197.033 where: short stacking energy: -90.700 Base-Backbone interact. energy: -0.863 local terms energy: -101.986539 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -17.173 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: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -237.126200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.126200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.126200 (E_RNA) where: Base-Base interactions energy: -142.766 where: short stacking energy: -64.344 Base-Backbone interact. energy: 0.555 local terms energy: -96.228708 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -193.729693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.729693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.729693 (E_RNA) where: Base-Base interactions energy: -105.441 where: short stacking energy: -62.535 Base-Backbone interact. energy: -0.078 local terms energy: -88.210815 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -219.530760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.530760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.530760 (E_RNA) where: Base-Base interactions energy: -139.257 where: short stacking energy: -64.570 Base-Backbone interact. energy: -1.076 local terms energy: -79.198233 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -7.392 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: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -131.330170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.330170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.330170 (E_RNA) where: Base-Base interactions energy: -58.498 where: short stacking energy: -35.650 Base-Backbone interact. energy: -0.412 local terms energy: -72.420287 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: 1.232 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: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -134.948133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.948133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.948133 (E_RNA) where: Base-Base interactions energy: -64.740 where: short stacking energy: -46.522 Base-Backbone interact. energy: 0.318 local terms energy: -70.526738 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -2.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -391.318505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.318505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.318505 (E_RNA) where: Base-Base interactions energy: -274.301 where: short stacking energy: -106.924 Base-Backbone interact. energy: -0.383 local terms energy: -116.705021 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -18.808 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: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -410.586972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.586972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.586972 (E_RNA) where: Base-Base interactions energy: -287.490 where: short stacking energy: -108.260 Base-Backbone interact. energy: -0.352 local terms energy: -122.745571 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -347.551342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.551342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.551342 (E_RNA) where: Base-Base interactions energy: -238.527 where: short stacking energy: -99.364 Base-Backbone interact. energy: -0.481 local terms energy: -108.542937 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -297.750747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.750747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.750747 (E_RNA) where: Base-Base interactions energy: -202.844 where: short stacking energy: -85.858 Base-Backbone interact. energy: -1.316 local terms energy: -93.590966 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -10.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -305.849061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.849061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.849061 (E_RNA) where: Base-Base interactions energy: -203.770 where: short stacking energy: -81.202 Base-Backbone interact. energy: -0.747 local terms energy: -101.332220 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -246.510279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.510279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.510279 (E_RNA) where: Base-Base interactions energy: -148.242 where: short stacking energy: -71.165 Base-Backbone interact. energy: -0.634 local terms energy: -97.634455 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -14.915 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -231.818077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.818077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.818077 (E_RNA) where: Base-Base interactions energy: -140.773 where: short stacking energy: -68.681 Base-Backbone interact. energy: -0.212 local terms energy: -90.832832 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -204.044128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.044128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.044128 (E_RNA) where: Base-Base interactions energy: -123.842 where: short stacking energy: -62.969 Base-Backbone interact. energy: -0.147 local terms energy: -80.648324 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -8.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -144.387462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.387462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.387462 (E_RNA) where: Base-Base interactions energy: -72.808 where: short stacking energy: -40.886 Base-Backbone interact. energy: 0.005 local terms energy: -73.497790 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -4.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -109.126873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.126873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.126873 (E_RNA) where: Base-Base interactions energy: -38.208 where: short stacking energy: -31.546 Base-Backbone interact. energy: -0.966 local terms energy: -70.668499 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -377.044614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.044614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.044614 (E_RNA) where: Base-Base interactions energy: -264.694 where: short stacking energy: -107.536 Base-Backbone interact. energy: -0.291 local terms energy: -113.051599 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -408.586543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.586543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.586543 (E_RNA) where: Base-Base interactions energy: -288.771 where: short stacking energy: -99.541 Base-Backbone interact. energy: -0.581 local terms energy: -119.234107 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -345.896775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.896775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.896775 (E_RNA) where: Base-Base interactions energy: -230.614 where: short stacking energy: -97.636 Base-Backbone interact. energy: 1.615 local terms energy: -116.898035 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -25.909 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: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -307.397595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.397595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.397595 (E_RNA) where: Base-Base interactions energy: -190.193 where: short stacking energy: -86.656 Base-Backbone interact. energy: -0.202 local terms energy: -117.002892 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -19.978 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: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -270.108201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.108201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.108201 (E_RNA) where: Base-Base interactions energy: -174.082 where: short stacking energy: -75.284 Base-Backbone interact. energy: -0.406 local terms energy: -95.643987 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -14.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -232.097714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.097714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.097714 (E_RNA) where: Base-Base interactions energy: -144.088 where: short stacking energy: -62.788 Base-Backbone interact. energy: 0.615 local terms energy: -88.624966 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -229.917488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.917488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.917488 (E_RNA) where: Base-Base interactions energy: -136.026 where: short stacking energy: -56.901 Base-Backbone interact. energy: -1.871 local terms energy: -92.130511 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -5.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -145.346287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.346287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.346287 (E_RNA) where: Base-Base interactions energy: -72.517 where: short stacking energy: -57.411 Base-Backbone interact. energy: -0.885 local terms energy: -71.944592 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -183.943954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.943954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.943954 (E_RNA) where: Base-Base interactions energy: -117.669 where: short stacking energy: -52.790 Base-Backbone interact. energy: -0.108 local terms energy: -67.001095 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: -1.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -120.455634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.455634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.455634 (E_RNA) where: Base-Base interactions energy: -42.385 where: short stacking energy: -31.555 Base-Backbone interact. energy: 1.357 local terms energy: -79.427528 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -428.835664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.835664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.835664 (E_RNA) where: Base-Base interactions energy: -302.321 where: short stacking energy: -114.374 Base-Backbone interact. energy: -0.132 local terms energy: -127.838723 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -367.413729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.413729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.413729 (E_RNA) where: Base-Base interactions energy: -256.605 where: short stacking energy: -105.543 Base-Backbone interact. energy: -1.245 local terms energy: -109.644174 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -355.756851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.756851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.756851 (E_RNA) where: Base-Base interactions energy: -240.486 where: short stacking energy: -95.076 Base-Backbone interact. energy: 0.729 local terms energy: -115.999866 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -25.909 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: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -300.362889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.362889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.362889 (E_RNA) where: Base-Base interactions energy: -193.924 where: short stacking energy: -95.863 Base-Backbone interact. energy: -0.483 local terms energy: -105.955833 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -265.615768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.615768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.615768 (E_RNA) where: Base-Base interactions energy: -164.207 where: short stacking energy: -73.031 Base-Backbone interact. energy: -0.448 local terms energy: -100.960658 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -257.733733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.733733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.733733 (E_RNA) where: Base-Base interactions energy: -169.761 where: short stacking energy: -81.824 Base-Backbone interact. energy: -0.580 local terms energy: -87.392133 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -233.424330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.424330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.424330 (E_RNA) where: Base-Base interactions energy: -141.456 where: short stacking energy: -69.202 Base-Backbone interact. energy: -0.495 local terms energy: -91.473458 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -16.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -178.823686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.823686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.823686 (E_RNA) where: Base-Base interactions energy: -92.126 where: short stacking energy: -44.785 Base-Backbone interact. energy: 0.744 local terms energy: -87.442459 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -15.581 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: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -188.144501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.144501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.144501 (E_RNA) where: Base-Base interactions energy: -113.936 where: short stacking energy: -46.614 Base-Backbone interact. energy: 0.339 local terms energy: -74.805761 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -4.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -109.011861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.011861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.011861 (E_RNA) where: Base-Base interactions energy: -37.600 where: short stacking energy: -35.046 Base-Backbone interact. energy: -0.461 local terms energy: -70.951357 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: 2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -432.545544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.545544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.545544 (E_RNA) where: Base-Base interactions energy: -304.028 where: short stacking energy: -116.634 Base-Backbone interact. energy: -0.005 local terms energy: -129.969345 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -372.911347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.911347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.911347 (E_RNA) where: Base-Base interactions energy: -255.758 where: short stacking energy: -107.875 Base-Backbone interact. energy: 3.242 local terms energy: -120.395184 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -386.561476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.561476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.561476 (E_RNA) where: Base-Base interactions energy: -268.613 where: short stacking energy: -98.198 Base-Backbone interact. energy: -1.476 local terms energy: -116.831807 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -311.858820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.858820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.858820 (E_RNA) where: Base-Base interactions energy: -211.743 where: short stacking energy: -84.782 Base-Backbone interact. energy: -0.574 local terms energy: -99.541854 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -242.952851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.952851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.952851 (E_RNA) where: Base-Base interactions energy: -145.771 where: short stacking energy: -63.836 Base-Backbone interact. energy: -0.782 local terms energy: -96.399985 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -12.473 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: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -242.366433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.366433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.366433 (E_RNA) where: Base-Base interactions energy: -148.941 where: short stacking energy: -70.723 Base-Backbone interact. energy: 0.767 local terms energy: -94.192223 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -15.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -243.367558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.367558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.367558 (E_RNA) where: Base-Base interactions energy: -148.163 where: short stacking energy: -72.209 Base-Backbone interact. energy: 0.341 local terms energy: -95.545795 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -12.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -209.115142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.115142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.115142 (E_RNA) where: Base-Base interactions energy: -118.091 where: short stacking energy: -64.671 Base-Backbone interact. energy: 0.544 local terms energy: -91.568401 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -18.857 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: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -180.687179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.687179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.687179 (E_RNA) where: Base-Base interactions energy: -97.077 where: short stacking energy: -52.994 Base-Backbone interact. energy: -0.095 local terms energy: -85.690656 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -113.910753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.910753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.910753 (E_RNA) where: Base-Base interactions energy: -44.840 where: short stacking energy: -31.684 Base-Backbone interact. energy: -1.276 local terms energy: -67.794679 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: 5.139 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: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -417.022748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.022748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.022748 (E_RNA) where: Base-Base interactions energy: -294.704 where: short stacking energy: -119.341 Base-Backbone interact. energy: -0.290 local terms energy: -122.033919 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -376.512295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.512295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.512295 (E_RNA) where: Base-Base interactions energy: -258.577 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.157 local terms energy: -117.778192 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -25.909 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: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -371.802050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.802050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.802050 (E_RNA) where: Base-Base interactions energy: -259.748 where: short stacking energy: -102.061 Base-Backbone interact. energy: -0.446 local terms energy: -111.607247 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -24.237 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: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -291.480369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.480369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.480369 (E_RNA) where: Base-Base interactions energy: -192.856 where: short stacking energy: -72.276 Base-Backbone interact. energy: -1.320 local terms energy: -97.303682 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -269.380160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.380160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.380160 (E_RNA) where: Base-Base interactions energy: -167.386 where: short stacking energy: -86.416 Base-Backbone interact. energy: 3.146 local terms energy: -105.160499 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -200.975356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.975356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.975356 (E_RNA) where: Base-Base interactions energy: -124.480 where: short stacking energy: -55.227 Base-Backbone interact. energy: -0.666 local terms energy: -75.833791 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: 0.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -270.383263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.383263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.383263 (E_RNA) where: Base-Base interactions energy: -172.554 where: short stacking energy: -77.424 Base-Backbone interact. energy: -0.480 local terms energy: -97.349268 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -19.780 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: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -181.995460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.995460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.995460 (E_RNA) where: Base-Base interactions energy: -108.436 where: short stacking energy: -56.209 Base-Backbone interact. energy: -0.100 local terms energy: -73.459647 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -133.246975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.246975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.246975 (E_RNA) where: Base-Base interactions energy: -45.801 where: short stacking energy: -44.930 Base-Backbone interact. energy: -0.037 local terms energy: -87.409435 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -5.471 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: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -182.604983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.604983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.604983 (E_RNA) where: Base-Base interactions energy: -97.039 where: short stacking energy: -58.835 Base-Backbone interact. energy: -0.086 local terms energy: -85.479651 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -10.223 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: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -412.343955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.343955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.343955 (E_RNA) where: Base-Base interactions energy: -300.606 where: short stacking energy: -104.160 Base-Backbone interact. energy: -0.048 local terms energy: -111.837844 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -374.443865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.443865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.443865 (E_RNA) where: Base-Base interactions energy: -259.137 where: short stacking energy: -104.372 Base-Backbone interact. energy: 5.843 local terms energy: -121.149925 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -24.394 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: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -383.228208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.228208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.228208 (E_RNA) where: Base-Base interactions energy: -265.108 where: short stacking energy: -110.590 Base-Backbone interact. energy: -1.028 local terms energy: -117.944625 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -294.351105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.351105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.351105 (E_RNA) where: Base-Base interactions energy: -193.888 where: short stacking energy: -82.825 Base-Backbone interact. energy: -0.078 local terms energy: -100.386284 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -15.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -250.858024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.858024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.858024 (E_RNA) where: Base-Base interactions energy: -157.704 where: short stacking energy: -67.905 Base-Backbone interact. energy: -0.460 local terms energy: -93.204559 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -8.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -240.836119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.836119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.836119 (E_RNA) where: Base-Base interactions energy: -143.697 where: short stacking energy: -65.591 Base-Backbone interact. energy: -0.304 local terms energy: -96.834444 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -188.075788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.075788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.075788 (E_RNA) where: Base-Base interactions energy: -108.039 where: short stacking energy: -52.438 Base-Backbone interact. energy: -0.362 local terms energy: -79.674993 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -192.260780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.260780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.260780 (E_RNA) where: Base-Base interactions energy: -104.311 where: short stacking energy: -47.882 Base-Backbone interact. energy: -0.481 local terms energy: -87.468640 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -7.043 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: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -125.445226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.445226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.445226 (E_RNA) where: Base-Base interactions energy: -47.340 where: short stacking energy: -33.777 Base-Backbone interact. energy: 0.603 local terms energy: -78.709012 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -165.610707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.610707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.610707 (E_RNA) where: Base-Base interactions energy: -91.269 where: short stacking energy: -36.971 Base-Backbone interact. energy: -0.042 local terms energy: -74.298714 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -16.700 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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -414.984152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.984152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.984152 (E_RNA) where: Base-Base interactions energy: -295.339 where: short stacking energy: -114.661 Base-Backbone interact. energy: -0.682 local terms energy: -119.305818 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -360.086124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.086124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.086124 (E_RNA) where: Base-Base interactions energy: -249.244 where: short stacking energy: -96.230 Base-Backbone interact. energy: 0.391 local terms energy: -111.233682 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -23.784 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: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -368.001862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.001862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.001862 (E_RNA) where: Base-Base interactions energy: -255.983 where: short stacking energy: -109.229 Base-Backbone interact. energy: -0.164 local terms energy: -111.855161 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -294.331343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.331343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.331343 (E_RNA) where: Base-Base interactions energy: -192.796 where: short stacking energy: -79.444 Base-Backbone interact. energy: -1.124 local terms energy: -101.075618 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -14.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -241.184504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.184504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.184504 (E_RNA) where: Base-Base interactions energy: -148.633 where: short stacking energy: -72.744 Base-Backbone interact. energy: -0.981 local terms energy: -91.570404 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -222.960174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.960174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.960174 (E_RNA) where: Base-Base interactions energy: -127.139 where: short stacking energy: -59.935 Base-Backbone interact. energy: -0.200 local terms energy: -95.765998 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -203.782385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.782385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.782385 (E_RNA) where: Base-Base interactions energy: -108.675 where: short stacking energy: -63.092 Base-Backbone interact. energy: -0.439 local terms energy: -94.668228 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -16.632 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -196.614169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.614169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.614169 (E_RNA) where: Base-Base interactions energy: -116.309 where: short stacking energy: -45.895 Base-Backbone interact. energy: 0.136 local terms energy: -80.821562 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -171.408999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.408999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.408999 (E_RNA) where: Base-Base interactions energy: -83.897 where: short stacking energy: -42.539 Base-Backbone interact. energy: 0.339 local terms energy: -90.525104 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.674 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -119.953672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.953672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.953672 (E_RNA) where: Base-Base interactions energy: -51.822 where: short stacking energy: -32.586 Base-Backbone interact. energy: -0.094 local terms energy: -68.037784 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -7.675 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: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -408.568902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.568902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.568902 (E_RNA) where: Base-Base interactions energy: -289.598 where: short stacking energy: -102.452 Base-Backbone interact. energy: -0.778 local terms energy: -118.192753 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -372.045131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.045131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.045131 (E_RNA) where: Base-Base interactions energy: -253.421 where: short stacking energy: -108.833 Base-Backbone interact. energy: -0.480 local terms energy: -118.144142 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -14.170 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: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -376.946230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.946230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.946230 (E_RNA) where: Base-Base interactions energy: -264.038 where: short stacking energy: -96.204 Base-Backbone interact. energy: -0.607 local terms energy: -113.467487 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -288.822677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.822677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.822677 (E_RNA) where: Base-Base interactions energy: -192.047 where: short stacking energy: -78.785 Base-Backbone interact. energy: -0.796 local terms energy: -95.979494 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -262.479498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.479498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.479498 (E_RNA) where: Base-Base interactions energy: -158.226 where: short stacking energy: -82.654 Base-Backbone interact. energy: -2.196 local terms energy: -103.109406 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -219.914442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.914442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.914442 (E_RNA) where: Base-Base interactions energy: -131.771 where: short stacking energy: -64.476 Base-Backbone interact. energy: -1.070 local terms energy: -87.073721 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -10.066 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: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -216.044386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.044386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.044386 (E_RNA) where: Base-Base interactions energy: -124.171 where: short stacking energy: -55.912 Base-Backbone interact. energy: 2.914 local terms energy: -94.866728 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -6.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -188.206005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.206005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.206005 (E_RNA) where: Base-Base interactions energy: -115.076 where: short stacking energy: -54.285 Base-Backbone interact. energy: -0.687 local terms energy: -72.443408 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -10.190 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: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -200.127814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.127814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.127814 (E_RNA) where: Base-Base interactions energy: -110.943 where: short stacking energy: -60.164 Base-Backbone interact. energy: -1.269 local terms energy: -87.915800 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -14.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -104.369927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.369927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.369927 (E_RNA) where: Base-Base interactions energy: -35.894 where: short stacking energy: -24.781 Base-Backbone interact. energy: -0.498 local terms energy: -67.978001 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: 2.840 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: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -407.259921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.259921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.259921 (E_RNA) where: Base-Base interactions energy: -281.378 where: short stacking energy: -112.029 Base-Backbone interact. energy: 1.232 local terms energy: -127.113702 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -368.840394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.840394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.840394 (E_RNA) where: Base-Base interactions energy: -254.498 where: short stacking energy: -110.683 Base-Backbone interact. energy: 1.089 local terms energy: -115.431183 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -389.175723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.175723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.175723 (E_RNA) where: Base-Base interactions energy: -276.894 where: short stacking energy: -96.538 Base-Backbone interact. energy: -0.815 local terms energy: -111.466480 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -317.754281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.754281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.754281 (E_RNA) where: Base-Base interactions energy: -213.198 where: short stacking energy: -87.518 Base-Backbone interact. energy: -0.582 local terms energy: -103.973421 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -16.107 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: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -260.012717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.012717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.012717 (E_RNA) where: Base-Base interactions energy: -158.038 where: short stacking energy: -81.956 Base-Backbone interact. energy: 0.491 local terms energy: -102.770192 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -226.334059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.334059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.334059 (E_RNA) where: Base-Base interactions energy: -127.746 where: short stacking energy: -73.836 Base-Backbone interact. energy: -0.245 local terms energy: -98.342974 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -226.560605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.560605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.560605 (E_RNA) where: Base-Base interactions energy: -136.015 where: short stacking energy: -70.975 Base-Backbone interact. energy: -0.304 local terms energy: -91.445597 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -193.419094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.419094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.419094 (E_RNA) where: Base-Base interactions energy: -105.532 where: short stacking energy: -50.029 Base-Backbone interact. energy: 0.050 local terms energy: -88.481097 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -179.527909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.527909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.527909 (E_RNA) where: Base-Base interactions energy: -100.442 where: short stacking energy: -52.980 Base-Backbone interact. energy: 0.294 local terms energy: -80.787386 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -133.431238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.431238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.431238 (E_RNA) where: Base-Base interactions energy: -63.616 where: short stacking energy: -37.209 Base-Backbone interact. energy: -0.659 local terms energy: -69.155392 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: 6.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -412.685229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.685229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.685229 (E_RNA) where: Base-Base interactions energy: -295.139 where: short stacking energy: -107.601 Base-Backbone interact. energy: -0.526 local terms energy: -117.020100 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -27.777 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: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -393.180873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.180873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.180873 (E_RNA) where: Base-Base interactions energy: -277.733 where: short stacking energy: -104.850 Base-Backbone interact. energy: -0.201 local terms energy: -115.247426 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -348.124524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.124524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.124524 (E_RNA) where: Base-Base interactions energy: -237.231 where: short stacking energy: -97.892 Base-Backbone interact. energy: -0.204 local terms energy: -110.689669 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -16.195 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: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -300.208389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.208389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.208389 (E_RNA) where: Base-Base interactions energy: -194.413 where: short stacking energy: -72.497 Base-Backbone interact. energy: -0.843 local terms energy: -104.952290 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -16.501 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: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -262.348046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.348046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.348046 (E_RNA) where: Base-Base interactions energy: -168.200 where: short stacking energy: -68.611 Base-Backbone interact. energy: -0.578 local terms energy: -93.569123 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -10.534 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: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -251.359840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.359840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.359840 (E_RNA) where: Base-Base interactions energy: -150.752 where: short stacking energy: -75.838 Base-Backbone interact. energy: -0.483 local terms energy: -100.656541 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -191.040085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.040085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.040085 (E_RNA) where: Base-Base interactions energy: -109.034 where: short stacking energy: -54.284 Base-Backbone interact. energy: 1.104 local terms energy: -83.109958 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -187.383475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.383475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.383475 (E_RNA) where: Base-Base interactions energy: -106.960 where: short stacking energy: -61.572 Base-Backbone interact. energy: 0.835 local terms energy: -81.258529 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -4.360 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: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -201.630010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.630010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.630010 (E_RNA) where: Base-Base interactions energy: -116.518 where: short stacking energy: -58.056 Base-Backbone interact. energy: 0.225 local terms energy: -85.336579 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -11.143 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: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -117.820662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.820662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.820662 (E_RNA) where: Base-Base interactions energy: -42.635 where: short stacking energy: -38.498 Base-Backbone interact. energy: -0.634 local terms energy: -74.552129 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: 0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -420.729362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.729362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.729362 (E_RNA) where: Base-Base interactions energy: -296.744 where: short stacking energy: -111.243 Base-Backbone interact. energy: 0.045 local terms energy: -124.031219 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -400.865413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.865413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.865413 (E_RNA) where: Base-Base interactions energy: -286.313 where: short stacking energy: -114.514 Base-Backbone interact. energy: 1.879 local terms energy: -116.697749 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -359.814500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.814500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.814500 (E_RNA) where: Base-Base interactions energy: -247.537 where: short stacking energy: -103.017 Base-Backbone interact. energy: -0.225 local terms energy: -112.153241 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -311.368107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.368107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.368107 (E_RNA) where: Base-Base interactions energy: -186.555 where: short stacking energy: -75.093 Base-Backbone interact. energy: -0.906 local terms energy: -123.906365 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -21.580 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: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -261.758773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.758773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.758773 (E_RNA) where: Base-Base interactions energy: -166.592 where: short stacking energy: -58.623 Base-Backbone interact. energy: -0.518 local terms energy: -94.648277 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -10.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -234.947159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.947159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.947159 (E_RNA) where: Base-Base interactions energy: -135.401 where: short stacking energy: -67.781 Base-Backbone interact. energy: -0.134 local terms energy: -99.412023 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -14.051 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -197.208082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.208082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.208082 (E_RNA) where: Base-Base interactions energy: -114.671 where: short stacking energy: -55.324 Base-Backbone interact. energy: 0.564 local terms energy: -83.101778 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -6.683 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: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -185.107731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.107731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.107731 (E_RNA) where: Base-Base interactions energy: -102.360 where: short stacking energy: -56.584 Base-Backbone interact. energy: 0.150 local terms energy: -84.435092 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -10.365 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: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -186.781059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.781059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.781059 (E_RNA) where: Base-Base interactions energy: -105.064 where: short stacking energy: -54.888 Base-Backbone interact. energy: 0.563 local terms energy: -82.280031 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -107.837542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.837542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.837542 (E_RNA) where: Base-Base interactions energy: -42.364 where: short stacking energy: -33.097 Base-Backbone interact. energy: -0.151 local terms energy: -65.322446 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: 4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -411.244243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.244243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.244243 (E_RNA) where: Base-Base interactions energy: -291.155 where: short stacking energy: -109.997 Base-Backbone interact. energy: -0.935 local terms energy: -119.154279 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -26.386 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: 287 Temperature: 0.950000 Total energy: -398.624113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.624113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.624113 (E_RNA) where: Base-Base interactions energy: -281.672 where: short stacking energy: -106.965 Base-Backbone interact. energy: -0.248 local terms energy: -117.018387 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -356.199946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.199946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.199946 (E_RNA) where: Base-Base interactions energy: -241.288 where: short stacking energy: -104.065 Base-Backbone interact. energy: -0.173 local terms energy: -114.739086 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -320.734007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.734007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.734007 (E_RNA) where: Base-Base interactions energy: -208.970 where: short stacking energy: -86.597 Base-Backbone interact. energy: -1.038 local terms energy: -110.726188 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -20.263 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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -250.998485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.998485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.998485 (E_RNA) where: Base-Base interactions energy: -154.778 where: short stacking energy: -62.120 Base-Backbone interact. energy: -0.187 local terms energy: -97.880499 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -218.301289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.301289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.301289 (E_RNA) where: Base-Base interactions energy: -130.222 where: short stacking energy: -66.115 Base-Backbone interact. energy: -0.688 local terms energy: -89.429666 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -9.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -201.085805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.085805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.085805 (E_RNA) where: Base-Base interactions energy: -106.175 where: short stacking energy: -62.650 Base-Backbone interact. energy: -0.114 local terms energy: -95.138197 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -11.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -186.226222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.226222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.226222 (E_RNA) where: Base-Base interactions energy: -103.938 where: short stacking energy: -56.121 Base-Backbone interact. energy: 0.393 local terms energy: -82.681398 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -11.552 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: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -173.450233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.450233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.450233 (E_RNA) where: Base-Base interactions energy: -104.017 where: short stacking energy: -49.283 Base-Backbone interact. energy: 0.763 local terms energy: -70.320817 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -115.392339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.392339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.392339 (E_RNA) where: Base-Base interactions energy: -38.186 where: short stacking energy: -30.058 Base-Backbone interact. energy: -0.193 local terms energy: -79.777432 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: 3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.764 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -411.715257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.715257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.715257 (E_RNA) where: Base-Base interactions energy: -296.680 where: short stacking energy: -112.095 Base-Backbone interact. energy: -0.160 local terms energy: -115.248003 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -16.626 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: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -407.571044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.571044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.571044 (E_RNA) where: Base-Base interactions energy: -288.017 where: short stacking energy: -109.395 Base-Backbone interact. energy: -0.239 local terms energy: -119.344070 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -361.707095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.707095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.707095 (E_RNA) where: Base-Base interactions energy: -244.143 where: short stacking energy: -106.895 Base-Backbone interact. energy: -0.245 local terms energy: -117.608861 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -300.794774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.794774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.794774 (E_RNA) where: Base-Base interactions energy: -196.595 where: short stacking energy: -76.715 Base-Backbone interact. energy: -1.242 local terms energy: -102.958389 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -220.404445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.404445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.404445 (E_RNA) where: Base-Base interactions energy: -127.259 where: short stacking energy: -66.998 Base-Backbone interact. energy: -0.082 local terms energy: -93.063399 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -5.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -237.368735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.368735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.368735 (E_RNA) where: Base-Base interactions energy: -148.951 where: short stacking energy: -56.130 Base-Backbone interact. energy: -0.409 local terms energy: -88.587768 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -187.092342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.092342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.092342 (E_RNA) where: Base-Base interactions energy: -98.645 where: short stacking energy: -58.038 Base-Backbone interact. energy: -0.285 local terms energy: -88.161441 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -191.326915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.326915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.326915 (E_RNA) where: Base-Base interactions energy: -99.132 where: short stacking energy: -58.521 Base-Backbone interact. energy: -0.311 local terms energy: -92.025431 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -9.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -177.211210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.211210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.211210 (E_RNA) where: Base-Base interactions energy: -111.357 where: short stacking energy: -61.366 Base-Backbone interact. energy: -0.395 local terms energy: -65.459314 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -4.102 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: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -116.618700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.618700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.618700 (E_RNA) where: Base-Base interactions energy: -56.632 where: short stacking energy: -28.164 Base-Backbone interact. energy: 0.222 local terms energy: -61.213866 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: 1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -416.693683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.693683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.693683 (E_RNA) where: Base-Base interactions energy: -283.682 where: short stacking energy: -111.511 Base-Backbone interact. energy: -0.373 local terms energy: -132.638729 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -19.156 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: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -361.375092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.375092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.375092 (E_RNA) where: Base-Base interactions energy: -248.588 where: short stacking energy: -109.215 Base-Backbone interact. energy: -0.089 local terms energy: -113.327117 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -389.967670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.967670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.967670 (E_RNA) where: Base-Base interactions energy: -279.669 where: short stacking energy: -111.520 Base-Backbone interact. energy: -0.286 local terms energy: -110.604622 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -290.383982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.383982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.383982 (E_RNA) where: Base-Base interactions energy: -183.764 where: short stacking energy: -79.059 Base-Backbone interact. energy: -0.290 local terms energy: -107.008161 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -15.835 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: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -224.678351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.678351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.678351 (E_RNA) where: Base-Base interactions energy: -129.290 where: short stacking energy: -64.041 Base-Backbone interact. energy: 0.475 local terms energy: -95.863347 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -207.596712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.596712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.596712 (E_RNA) where: Base-Base interactions energy: -115.861 where: short stacking energy: -65.613 Base-Backbone interact. energy: -0.109 local terms energy: -92.737148 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -221.296964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.296964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.296964 (E_RNA) where: Base-Base interactions energy: -144.246 where: short stacking energy: -67.966 Base-Backbone interact. energy: 0.564 local terms energy: -77.614597 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -7.267 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: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -208.381955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.381955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.381955 (E_RNA) where: Base-Base interactions energy: -119.318 where: short stacking energy: -72.601 Base-Backbone interact. energy: -0.088 local terms energy: -88.975785 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -10.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -178.657482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.657482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.657482 (E_RNA) where: Base-Base interactions energy: -112.975 where: short stacking energy: -37.214 Base-Backbone interact. energy: -0.072 local terms energy: -65.611173 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: 1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -113.253261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.253261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.253261 (E_RNA) where: Base-Base interactions energy: -36.640 where: short stacking energy: -32.672 Base-Backbone interact. energy: 0.149 local terms energy: -76.762860 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -3.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -432.292466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.292466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.292466 (E_RNA) where: Base-Base interactions energy: -308.660 where: short stacking energy: -132.386 Base-Backbone interact. energy: -0.072 local terms energy: -123.560879 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -18.695 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: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -376.799865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.799865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.799865 (E_RNA) where: Base-Base interactions energy: -258.292 where: short stacking energy: -115.963 Base-Backbone interact. energy: -0.138 local terms energy: -118.369094 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -26.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -387.785990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.785990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.785990 (E_RNA) where: Base-Base interactions energy: -271.509 where: short stacking energy: -104.500 Base-Backbone interact. energy: -0.399 local terms energy: -116.154932 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -16.953 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: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -281.439828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.439828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.439828 (E_RNA) where: Base-Base interactions energy: -194.328 where: short stacking energy: -72.716 Base-Backbone interact. energy: -0.839 local terms energy: -86.273518 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -13.182 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: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -237.706319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.706319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.706319 (E_RNA) where: Base-Base interactions energy: -148.534 where: short stacking energy: -64.722 Base-Backbone interact. energy: 0.089 local terms energy: -89.261822 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -213.125933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.125933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.125933 (E_RNA) where: Base-Base interactions energy: -128.378 where: short stacking energy: -73.957 Base-Backbone interact. energy: -0.286 local terms energy: -86.877635 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -12.989 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: 2.416 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -200.543704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.543704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.543704 (E_RNA) where: Base-Base interactions energy: -105.312 where: short stacking energy: -55.670 Base-Backbone interact. energy: -0.410 local terms energy: -95.736106 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -203.049780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.049780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.049780 (E_RNA) where: Base-Base interactions energy: -119.143 where: short stacking energy: -48.180 Base-Backbone interact. energy: -2.375 local terms energy: -81.531048 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -6.509 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: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -185.897172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.897172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.897172 (E_RNA) where: Base-Base interactions energy: -109.970 where: short stacking energy: -58.565 Base-Backbone interact. energy: 0.438 local terms energy: -77.204744 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -106.470571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.470571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.470571 (E_RNA) where: Base-Base interactions energy: -34.474 where: short stacking energy: -21.391 Base-Backbone interact. energy: -0.206 local terms energy: -71.790633 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: 9.280 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: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -415.125379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.125379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.125379 (E_RNA) where: Base-Base interactions energy: -290.305 where: short stacking energy: -120.251 Base-Backbone interact. energy: -0.213 local terms energy: -124.607159 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -399.211676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.211676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.211676 (E_RNA) where: Base-Base interactions energy: -274.186 where: short stacking energy: -110.454 Base-Backbone interact. energy: -0.420 local terms energy: -124.605494 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -17.967 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: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -354.759507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.759507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.759507 (E_RNA) where: Base-Base interactions energy: -241.012 where: short stacking energy: -98.501 Base-Backbone interact. energy: -0.242 local terms energy: -113.520140 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -293.328702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.328702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.328702 (E_RNA) where: Base-Base interactions energy: -193.501 where: short stacking energy: -78.160 Base-Backbone interact. energy: -0.886 local terms energy: -99.284615 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -228.026625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.026625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.026625 (E_RNA) where: Base-Base interactions energy: -125.509 where: short stacking energy: -61.416 Base-Backbone interact. energy: -1.427 local terms energy: -101.090600 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -12.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -249.595310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.595310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.595310 (E_RNA) where: Base-Base interactions energy: -139.750 where: short stacking energy: -78.623 Base-Backbone interact. energy: -0.113 local terms energy: -111.035946 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -207.725790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.725790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.725790 (E_RNA) where: Base-Base interactions energy: -123.673 where: short stacking energy: -65.742 Base-Backbone interact. energy: -0.170 local terms energy: -83.882548 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -8.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -192.767253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.767253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.767253 (E_RNA) where: Base-Base interactions energy: -111.374 where: short stacking energy: -55.569 Base-Backbone interact. energy: -1.476 local terms energy: -80.336968 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -6.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -180.053578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.053578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.053578 (E_RNA) where: Base-Base interactions energy: -100.574 where: short stacking energy: -55.126 Base-Backbone interact. energy: 0.018 local terms energy: -79.497099 where: bonds (distance) C4'-P energy: -6.838 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -8.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -109.920559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.920559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.920559 (E_RNA) where: Base-Base interactions energy: -41.179 where: short stacking energy: -22.039 Base-Backbone interact. energy: 1.731 local terms energy: -70.472474 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: 5.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -403.598479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.598479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.598479 (E_RNA) where: Base-Base interactions energy: -281.069 where: short stacking energy: -118.375 Base-Backbone interact. energy: -0.907 local terms energy: -121.621773 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -21.045 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -390.080718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.080718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.080718 (E_RNA) where: Base-Base interactions energy: -271.214 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.513 local terms energy: -118.354109 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -354.027042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.027042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.027042 (E_RNA) where: Base-Base interactions energy: -247.794 where: short stacking energy: -106.737 Base-Backbone interact. energy: -0.066 local terms energy: -106.166480 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -308.411981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.411981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.411981 (E_RNA) where: Base-Base interactions energy: -199.224 where: short stacking energy: -80.337 Base-Backbone interact. energy: -0.560 local terms energy: -108.627971 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -13.188 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -253.832570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.832570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.832570 (E_RNA) where: Base-Base interactions energy: -153.854 where: short stacking energy: -77.738 Base-Backbone interact. energy: -1.422 local terms energy: -98.555868 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -271.479098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.479098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.479098 (E_RNA) where: Base-Base interactions energy: -162.800 where: short stacking energy: -79.163 Base-Backbone interact. energy: -0.161 local terms energy: -108.517361 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -213.127619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.127619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.127619 (E_RNA) where: Base-Base interactions energy: -137.691 where: short stacking energy: -67.874 Base-Backbone interact. energy: -0.186 local terms energy: -79.597621 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -15.289 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: 4.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -227.610335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.610335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.610335 (E_RNA) where: Base-Base interactions energy: -132.677 where: short stacking energy: -65.649 Base-Backbone interact. energy: -0.081 local terms energy: -94.851934 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -190.692119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.692119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.692119 (E_RNA) where: Base-Base interactions energy: -98.113 where: short stacking energy: -51.321 Base-Backbone interact. energy: -0.090 local terms energy: -92.490353 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -106.851025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.851025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.851025 (E_RNA) where: Base-Base interactions energy: -41.606 where: short stacking energy: -41.431 Base-Backbone interact. energy: -0.260 local terms energy: -66.934834 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -416.564269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.564269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.564269 (E_RNA) where: Base-Base interactions energy: -288.809 where: short stacking energy: -109.724 Base-Backbone interact. energy: -0.376 local terms energy: -127.844298 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -400.015148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.015148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.015148 (E_RNA) where: Base-Base interactions energy: -282.929 where: short stacking energy: -115.053 Base-Backbone interact. energy: -0.355 local terms energy: -116.731511 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -357.253151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.253151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.253151 (E_RNA) where: Base-Base interactions energy: -244.192 where: short stacking energy: -100.329 Base-Backbone interact. energy: -0.030 local terms energy: -113.528333 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -252.906014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.906014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.906014 (E_RNA) where: Base-Base interactions energy: -160.881 where: short stacking energy: -76.360 Base-Backbone interact. energy: -0.876 local terms energy: -91.148672 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -295.604835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.604835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.604835 (E_RNA) where: Base-Base interactions energy: -201.788 where: short stacking energy: -82.054 Base-Backbone interact. energy: -0.510 local terms energy: -93.306710 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -10.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -236.698532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.698532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.698532 (E_RNA) where: Base-Base interactions energy: -141.331 where: short stacking energy: -64.830 Base-Backbone interact. energy: 2.503 local terms energy: -97.890553 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -247.524545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.524545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.524545 (E_RNA) where: Base-Base interactions energy: -150.320 where: short stacking energy: -73.379 Base-Backbone interact. energy: -0.672 local terms energy: -96.532963 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -202.096021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.096021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.096021 (E_RNA) where: Base-Base interactions energy: -105.889 where: short stacking energy: -53.512 Base-Backbone interact. energy: 0.393 local terms energy: -97.893063 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -7.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -193.580334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.580334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.580334 (E_RNA) where: Base-Base interactions energy: -103.852 where: short stacking energy: -51.198 Base-Backbone interact. energy: -1.404 local terms energy: -88.324593 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -13.448 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: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -115.972440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.972440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.972440 (E_RNA) where: Base-Base interactions energy: -44.640 where: short stacking energy: -43.767 Base-Backbone interact. energy: -0.205 local terms energy: -71.127978 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -405.651298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.651298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.651298 (E_RNA) where: Base-Base interactions energy: -289.012 where: short stacking energy: -118.439 Base-Backbone interact. energy: 0.442 local terms energy: -117.081594 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -417.897796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.897796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.897796 (E_RNA) where: Base-Base interactions energy: -288.354 where: short stacking energy: -116.517 Base-Backbone interact. energy: -0.509 local terms energy: -129.035593 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -280.984612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.984612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.984612 (E_RNA) where: Base-Base interactions energy: -177.257 where: short stacking energy: -94.425 Base-Backbone interact. energy: -0.581 local terms energy: -103.146099 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -354.039354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.039354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.039354 (E_RNA) where: Base-Base interactions energy: -243.713 where: short stacking energy: -103.061 Base-Backbone interact. energy: -0.560 local terms energy: -109.766468 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -290.507413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.507413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.507413 (E_RNA) where: Base-Base interactions energy: -194.032 where: short stacking energy: -78.452 Base-Backbone interact. energy: -0.787 local terms energy: -95.687556 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -14.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -237.188686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.188686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.188686 (E_RNA) where: Base-Base interactions energy: -152.104 where: short stacking energy: -68.572 Base-Backbone interact. energy: 0.659 local terms energy: -85.743239 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -9.833 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: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -219.100540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.100540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.100540 (E_RNA) where: Base-Base interactions energy: -141.526 where: short stacking energy: -61.245 Base-Backbone interact. energy: -0.709 local terms energy: -78.872285 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -3.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -196.284320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.284320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.284320 (E_RNA) where: Base-Base interactions energy: -107.986 where: short stacking energy: -51.682 Base-Backbone interact. energy: -0.403 local terms energy: -87.895541 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -175.556402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.556402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.556402 (E_RNA) where: Base-Base interactions energy: -98.205 where: short stacking energy: -44.382 Base-Backbone interact. energy: 0.588 local terms energy: -79.738860 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -12.866 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: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -117.945768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.945768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.945768 (E_RNA) where: Base-Base interactions energy: -59.350 where: short stacking energy: -37.069 Base-Backbone interact. energy: -0.440 local terms energy: -58.156401 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: 10.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -412.248173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.248173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.248173 (E_RNA) where: Base-Base interactions energy: -299.879 where: short stacking energy: -114.049 Base-Backbone interact. energy: 0.513 local terms energy: -112.882438 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -404.574366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.574366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.574366 (E_RNA) where: Base-Base interactions energy: -286.521 where: short stacking energy: -107.477 Base-Backbone interact. energy: -0.225 local terms energy: -117.828209 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -272.346285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.346285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.346285 (E_RNA) where: Base-Base interactions energy: -164.224 where: short stacking energy: -81.288 Base-Backbone interact. energy: -0.090 local terms energy: -108.032532 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -15.718 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: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -353.391684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.391684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.391684 (E_RNA) where: Base-Base interactions energy: -238.697 where: short stacking energy: -100.000 Base-Backbone interact. energy: -0.752 local terms energy: -115.259825 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -289.921288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.921288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.921288 (E_RNA) where: Base-Base interactions energy: -197.145 where: short stacking energy: -83.888 Base-Backbone interact. energy: -0.304 local terms energy: -92.472557 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -212.876800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.876800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.876800 (E_RNA) where: Base-Base interactions energy: -133.034 where: short stacking energy: -66.436 Base-Backbone interact. energy: 1.642 local terms energy: -81.484701 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -225.410086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.410086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.410086 (E_RNA) where: Base-Base interactions energy: -141.069 where: short stacking energy: -67.265 Base-Backbone interact. energy: -0.204 local terms energy: -84.137496 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -6.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -185.671576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.671576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.671576 (E_RNA) where: Base-Base interactions energy: -111.223 where: short stacking energy: -63.736 Base-Backbone interact. energy: -0.730 local terms energy: -73.718554 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -200.063698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.063698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.063698 (E_RNA) where: Base-Base interactions energy: -114.430 where: short stacking energy: -59.131 Base-Backbone interact. energy: 0.056 local terms energy: -85.689177 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -114.394113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.394113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.394113 (E_RNA) where: Base-Base interactions energy: -44.993 where: short stacking energy: -43.954 Base-Backbone interact. energy: -0.833 local terms energy: -68.605340 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -408.352160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.352160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.352160 (E_RNA) where: Base-Base interactions energy: -286.135 where: short stacking energy: -101.431 Base-Backbone interact. energy: -0.691 local terms energy: -121.526245 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -27.467 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: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -412.309166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.309166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.309166 (E_RNA) where: Base-Base interactions energy: -291.366 where: short stacking energy: -110.868 Base-Backbone interact. energy: -0.646 local terms energy: -120.296528 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -366.697338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.697338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.697338 (E_RNA) where: Base-Base interactions energy: -248.905 where: short stacking energy: -104.373 Base-Backbone interact. energy: -0.527 local terms energy: -117.730514 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -20.209 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: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -265.410182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.410182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.410182 (E_RNA) where: Base-Base interactions energy: -171.019 where: short stacking energy: -88.349 Base-Backbone interact. energy: 0.211 local terms energy: -94.653670 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -284.522628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.522628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.522628 (E_RNA) where: Base-Base interactions energy: -186.047 where: short stacking energy: -74.268 Base-Backbone interact. energy: 2.658 local terms energy: -101.951150 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -209.960466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.960466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.960466 (E_RNA) where: Base-Base interactions energy: -126.592 where: short stacking energy: -61.406 Base-Backbone interact. energy: -0.285 local terms energy: -83.083295 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -8.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -238.589126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.589126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.589126 (E_RNA) where: Base-Base interactions energy: -156.997 where: short stacking energy: -70.230 Base-Backbone interact. energy: 0.796 local terms energy: -83.288200 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -216.519059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.519059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.519059 (E_RNA) where: Base-Base interactions energy: -127.820 where: short stacking energy: -60.330 Base-Backbone interact. energy: -0.209 local terms energy: -88.490514 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -181.225266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.225266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.225266 (E_RNA) where: Base-Base interactions energy: -98.645 where: short stacking energy: -49.219 Base-Backbone interact. energy: -0.309 local terms energy: -82.662704 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -7.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -104.875225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.875225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.875225 (E_RNA) where: Base-Base interactions energy: -39.402 where: short stacking energy: -37.411 Base-Backbone interact. energy: -0.365 local terms energy: -65.289689 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: 1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -418.854763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.854763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.854763 (E_RNA) where: Base-Base interactions energy: -293.195 where: short stacking energy: -117.432 Base-Backbone interact. energy: -0.108 local terms energy: -125.687710 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -416.254679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.254679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.254679 (E_RNA) where: Base-Base interactions energy: -288.541 where: short stacking energy: -112.051 Base-Backbone interact. energy: -1.058 local terms energy: -126.656073 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -359.088024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.088024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.088024 (E_RNA) where: Base-Base interactions energy: -231.617 where: short stacking energy: -100.252 Base-Backbone interact. energy: -0.835 local terms energy: -126.731816 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -297.016641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.016641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.016641 (E_RNA) where: Base-Base interactions energy: -200.941 where: short stacking energy: -85.247 Base-Backbone interact. energy: -0.383 local terms energy: -97.947259 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -263.106500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.106500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.106500 (E_RNA) where: Base-Base interactions energy: -152.592 where: short stacking energy: -77.740 Base-Backbone interact. energy: -1.613 local terms energy: -108.901890 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -242.576406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.576406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.576406 (E_RNA) where: Base-Base interactions energy: -153.024 where: short stacking energy: -77.033 Base-Backbone interact. energy: -0.559 local terms energy: -88.992961 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -202.849752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.849752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.849752 (E_RNA) where: Base-Base interactions energy: -111.314 where: short stacking energy: -67.935 Base-Backbone interact. energy: -1.103 local terms energy: -90.550996 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -13.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -221.419297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.419297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.419297 (E_RNA) where: Base-Base interactions energy: -136.033 where: short stacking energy: -65.224 Base-Backbone interact. energy: 0.035 local terms energy: -85.421120 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -174.308577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.308577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.308577 (E_RNA) where: Base-Base interactions energy: -86.020 where: short stacking energy: -42.752 Base-Backbone interact. energy: -0.042 local terms energy: -88.246825 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -108.501347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.501347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.501347 (E_RNA) where: Base-Base interactions energy: -25.541 where: short stacking energy: -19.481 Base-Backbone interact. energy: -0.282 local terms energy: -82.678873 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: 1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -400.349347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.349347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.349347 (E_RNA) where: Base-Base interactions energy: -278.379 where: short stacking energy: -114.924 Base-Backbone interact. energy: -0.414 local terms energy: -122.470341 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -403.547710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.547710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.547710 (E_RNA) where: Base-Base interactions energy: -287.611 where: short stacking energy: -113.452 Base-Backbone interact. energy: -0.274 local terms energy: -115.689007 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -21.260 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: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -357.788350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.788350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.788350 (E_RNA) where: Base-Base interactions energy: -238.474 where: short stacking energy: -105.205 Base-Backbone interact. energy: -0.119 local terms energy: -119.245901 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -296.109464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.109464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.109464 (E_RNA) where: Base-Base interactions energy: -200.405 where: short stacking energy: -88.447 Base-Backbone interact. energy: 1.877 local terms energy: -97.582052 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -247.901046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.901046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.901046 (E_RNA) where: Base-Base interactions energy: -171.108 where: short stacking energy: -72.561 Base-Backbone interact. energy: -1.590 local terms energy: -75.203252 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -12.683 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: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -252.116868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.116868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.116868 (E_RNA) where: Base-Base interactions energy: -155.718 where: short stacking energy: -67.311 Base-Backbone interact. energy: -1.074 local terms energy: -95.324733 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -199.491682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.491682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.491682 (E_RNA) where: Base-Base interactions energy: -115.860 where: short stacking energy: -65.053 Base-Backbone interact. energy: -0.077 local terms energy: -83.953677 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -217.898078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.898078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.898078 (E_RNA) where: Base-Base interactions energy: -129.113 where: short stacking energy: -48.530 Base-Backbone interact. energy: -0.669 local terms energy: -88.116014 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -2.976 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: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -188.566608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.566608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.566608 (E_RNA) where: Base-Base interactions energy: -111.625 where: short stacking energy: -44.810 Base-Backbone interact. energy: -0.065 local terms energy: -76.877107 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -123.896527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.896527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.896527 (E_RNA) where: Base-Base interactions energy: -55.315 where: short stacking energy: -50.625 Base-Backbone interact. energy: 1.448 local terms energy: -72.615226 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.586 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -405.506641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.506641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.506641 (E_RNA) where: Base-Base interactions energy: -281.463 where: short stacking energy: -117.981 Base-Backbone interact. energy: -0.949 local terms energy: -124.072759 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -386.635746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.635746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.635746 (E_RNA) where: Base-Base interactions energy: -270.159 where: short stacking energy: -104.860 Base-Backbone interact. energy: -1.059 local terms energy: -115.417579 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -356.155024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.155024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.155024 (E_RNA) where: Base-Base interactions energy: -244.682 where: short stacking energy: -105.515 Base-Backbone interact. energy: -1.061 local terms energy: -111.426828 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -286.055260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.055260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.055260 (E_RNA) where: Base-Base interactions energy: -189.965 where: short stacking energy: -74.045 Base-Backbone interact. energy: -0.509 local terms energy: -96.320509 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -9.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -258.557598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.557598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.557598 (E_RNA) where: Base-Base interactions energy: -176.122 where: short stacking energy: -58.469 Base-Backbone interact. energy: 0.267 local terms energy: -82.702621 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -9.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -241.646494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.646494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.646494 (E_RNA) where: Base-Base interactions energy: -150.801 where: short stacking energy: -78.110 Base-Backbone interact. energy: -1.315 local terms energy: -89.530742 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -18.232 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: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -224.772458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.772458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.772458 (E_RNA) where: Base-Base interactions energy: -141.741 where: short stacking energy: -69.528 Base-Backbone interact. energy: -0.019 local terms energy: -83.013071 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -196.978505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.978505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.978505 (E_RNA) where: Base-Base interactions energy: -115.083 where: short stacking energy: -48.722 Base-Backbone interact. energy: -0.398 local terms energy: -81.497652 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -3.761 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: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -200.010342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.010342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.010342 (E_RNA) where: Base-Base interactions energy: -114.897 where: short stacking energy: -57.481 Base-Backbone interact. energy: 0.369 local terms energy: -85.702856 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -107.736375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.736375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.736375 (E_RNA) where: Base-Base interactions energy: -34.352 where: short stacking energy: -35.002 Base-Backbone interact. energy: -0.151 local terms energy: -73.233394 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -9.680 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: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -409.279586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.279586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.279586 (E_RNA) where: Base-Base interactions energy: -282.595 where: short stacking energy: -112.772 Base-Backbone interact. energy: -0.044 local terms energy: -126.640587 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -19.064 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: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -392.560079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.560079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.560079 (E_RNA) where: Base-Base interactions energy: -275.156 where: short stacking energy: -105.911 Base-Backbone interact. energy: -1.198 local terms energy: -116.206195 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -30.736 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: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -307.590274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.590274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.590274 (E_RNA) where: Base-Base interactions energy: -204.503 where: short stacking energy: -86.824 Base-Backbone interact. energy: -0.409 local terms energy: -104.653049 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -332.022603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.022603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.022603 (E_RNA) where: Base-Base interactions energy: -218.625 where: short stacking energy: -88.358 Base-Backbone interact. energy: -0.310 local terms energy: -113.176616 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -248.676147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.676147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.676147 (E_RNA) where: Base-Base interactions energy: -147.337 where: short stacking energy: -73.190 Base-Backbone interact. energy: -0.092 local terms energy: -101.247061 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -16.256 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: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -246.081409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.081409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.081409 (E_RNA) where: Base-Base interactions energy: -148.984 where: short stacking energy: -69.263 Base-Backbone interact. energy: -1.713 local terms energy: -95.841022 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -234.369439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.369439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.369439 (E_RNA) where: Base-Base interactions energy: -143.145 where: short stacking energy: -70.663 Base-Backbone interact. energy: 0.532 local terms energy: -91.756956 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -14.128 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: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -195.219046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.219046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.219046 (E_RNA) where: Base-Base interactions energy: -101.668 where: short stacking energy: -53.463 Base-Backbone interact. energy: -0.177 local terms energy: -93.373585 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -119.056135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.056135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.056135 (E_RNA) where: Base-Base interactions energy: -41.613 where: short stacking energy: -29.732 Base-Backbone interact. energy: 1.277 local terms energy: -78.720344 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -3.021 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: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -161.582171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.582171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.582171 (E_RNA) where: Base-Base interactions energy: -89.348 where: short stacking energy: -47.661 Base-Backbone interact. energy: 0.801 local terms energy: -73.110643 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -407.884804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.884804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.884804 (E_RNA) where: Base-Base interactions energy: -283.362 where: short stacking energy: -112.886 Base-Backbone interact. energy: -0.069 local terms energy: -124.522912 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -395.382918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.382918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.382918 (E_RNA) where: Base-Base interactions energy: -269.507 where: short stacking energy: -110.887 Base-Backbone interact. energy: -0.525 local terms energy: -125.350901 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -299.191987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.191987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.191987 (E_RNA) where: Base-Base interactions energy: -193.470 where: short stacking energy: -78.338 Base-Backbone interact. energy: -0.554 local terms energy: -105.489486 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -13.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -315.536441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.536441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.536441 (E_RNA) where: Base-Base interactions energy: -207.764 where: short stacking energy: -91.419 Base-Backbone interact. energy: -0.155 local terms energy: -107.617510 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -18.262 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -264.881623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.881623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.881623 (E_RNA) where: Base-Base interactions energy: -159.199 where: short stacking energy: -83.534 Base-Backbone interact. energy: -0.132 local terms energy: -105.551058 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -18.330 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: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -254.385116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.385116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.385116 (E_RNA) where: Base-Base interactions energy: -175.448 where: short stacking energy: -76.232 Base-Backbone interact. energy: -0.620 local terms energy: -78.557233 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -212.074696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.074696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.074696 (E_RNA) where: Base-Base interactions energy: -131.996 where: short stacking energy: -64.488 Base-Backbone interact. energy: -0.249 local terms energy: -79.829188 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -8.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -204.138917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.138917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.138917 (E_RNA) where: Base-Base interactions energy: -110.590 where: short stacking energy: -56.541 Base-Backbone interact. energy: -0.277 local terms energy: -93.475257 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -10.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -174.202307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.202307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.202307 (E_RNA) where: Base-Base interactions energy: -100.138 where: short stacking energy: -53.185 Base-Backbone interact. energy: -0.809 local terms energy: -73.255389 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: 2.327 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: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -171.765778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.765778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.765778 (E_RNA) where: Base-Base interactions energy: -97.737 where: short stacking energy: -49.877 Base-Backbone interact. energy: -0.324 local terms energy: -73.705629 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: 2.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -414.387064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.387064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.387064 (E_RNA) where: Base-Base interactions energy: -289.323 where: short stacking energy: -111.612 Base-Backbone interact. energy: -0.417 local terms energy: -124.793176 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -402.143820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.143820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.143820 (E_RNA) where: Base-Base interactions energy: -284.667 where: short stacking energy: -109.593 Base-Backbone interact. energy: 0.681 local terms energy: -118.157971 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -320.144535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.144535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.144535 (E_RNA) where: Base-Base interactions energy: -209.071 where: short stacking energy: -95.801 Base-Backbone interact. energy: -0.480 local terms energy: -110.593481 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -21.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -291.301638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.301638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.301638 (E_RNA) where: Base-Base interactions energy: -188.343 where: short stacking energy: -80.407 Base-Backbone interact. energy: -0.433 local terms energy: -102.525470 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -262.769444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.769444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.769444 (E_RNA) where: Base-Base interactions energy: -168.754 where: short stacking energy: -69.987 Base-Backbone interact. energy: 1.791 local terms energy: -95.806639 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -13.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -242.748351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.748351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.748351 (E_RNA) where: Base-Base interactions energy: -147.587 where: short stacking energy: -72.770 Base-Backbone interact. energy: -1.205 local terms energy: -93.956484 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -207.141288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.141288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.141288 (E_RNA) where: Base-Base interactions energy: -123.986 where: short stacking energy: -59.085 Base-Backbone interact. energy: -0.534 local terms energy: -82.621498 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -7.104 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: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -186.703208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.703208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.703208 (E_RNA) where: Base-Base interactions energy: -101.872 where: short stacking energy: -50.549 Base-Backbone interact. energy: 1.717 local terms energy: -86.547534 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -181.994994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.994994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.994994 (E_RNA) where: Base-Base interactions energy: -108.930 where: short stacking energy: -49.479 Base-Backbone interact. energy: -0.510 local terms energy: -72.677771 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: 3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -174.532788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.532788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.532788 (E_RNA) where: Base-Base interactions energy: -102.206 where: short stacking energy: -55.225 Base-Backbone interact. energy: -0.390 local terms energy: -71.936517 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -415.604097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.604097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.604097 (E_RNA) where: Base-Base interactions energy: -289.415 where: short stacking energy: -121.776 Base-Backbone interact. energy: -0.154 local terms energy: -126.043862 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -402.580790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.580790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.580790 (E_RNA) where: Base-Base interactions energy: -277.102 where: short stacking energy: -110.590 Base-Backbone interact. energy: 1.617 local terms energy: -127.095622 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -31.963 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: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -308.838269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.838269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.838269 (E_RNA) where: Base-Base interactions energy: -189.909 where: short stacking energy: -97.165 Base-Backbone interact. energy: -0.069 local terms energy: -118.859625 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -23.758 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: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -298.380127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.380127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.380127 (E_RNA) where: Base-Base interactions energy: -203.502 where: short stacking energy: -66.476 Base-Backbone interact. energy: -1.475 local terms energy: -93.403109 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -261.749200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.749200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.749200 (E_RNA) where: Base-Base interactions energy: -162.313 where: short stacking energy: -69.395 Base-Backbone interact. energy: -0.350 local terms energy: -99.086282 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -233.592453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.592453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.592453 (E_RNA) where: Base-Base interactions energy: -147.792 where: short stacking energy: -61.188 Base-Backbone interact. energy: 1.257 local terms energy: -87.057773 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -213.295893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.295893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.295893 (E_RNA) where: Base-Base interactions energy: -129.241 where: short stacking energy: -60.008 Base-Backbone interact. energy: 0.959 local terms energy: -85.014475 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -14.152 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: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -193.859026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.859026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.859026 (E_RNA) where: Base-Base interactions energy: -105.580 where: short stacking energy: -61.218 Base-Backbone interact. energy: -0.215 local terms energy: -88.063535 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -5.727 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: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -183.041530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.041530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.041530 (E_RNA) where: Base-Base interactions energy: -110.734 where: short stacking energy: -46.433 Base-Backbone interact. energy: -0.473 local terms energy: -71.834852 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: 1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -179.729623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.729623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.729623 (E_RNA) where: Base-Base interactions energy: -88.674 where: short stacking energy: -49.480 Base-Backbone interact. energy: -0.899 local terms energy: -90.156721 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -10.758 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: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -424.615091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.615091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.615091 (E_RNA) where: Base-Base interactions energy: -292.848 where: short stacking energy: -121.840 Base-Backbone interact. energy: -0.533 local terms energy: -131.234530 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -36.318 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: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -411.060198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.060198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.060198 (E_RNA) where: Base-Base interactions energy: -276.746 where: short stacking energy: -104.576 Base-Backbone interact. energy: -0.227 local terms energy: -134.087058 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -325.721996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.721996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.721996 (E_RNA) where: Base-Base interactions energy: -219.261 where: short stacking energy: -74.625 Base-Backbone interact. energy: -0.591 local terms energy: -105.945553 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -11.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -293.080118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.080118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.080118 (E_RNA) where: Base-Base interactions energy: -201.643 where: short stacking energy: -90.343 Base-Backbone interact. energy: 0.988 local terms energy: -92.425498 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -261.501257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.501257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.501257 (E_RNA) where: Base-Base interactions energy: -163.062 where: short stacking energy: -77.082 Base-Backbone interact. energy: -0.486 local terms energy: -97.952704 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -14.966 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: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -238.304872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.304872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.304872 (E_RNA) where: Base-Base interactions energy: -144.772 where: short stacking energy: -71.633 Base-Backbone interact. energy: -0.379 local terms energy: -93.153941 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -216.034677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.034677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.034677 (E_RNA) where: Base-Base interactions energy: -134.993 where: short stacking energy: -57.344 Base-Backbone interact. energy: -0.363 local terms energy: -80.678929 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -8.127 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: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -196.229502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.229502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.229502 (E_RNA) where: Base-Base interactions energy: -103.653 where: short stacking energy: -54.774 Base-Backbone interact. energy: 1.048 local terms energy: -93.623831 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -209.798400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.798400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.798400 (E_RNA) where: Base-Base interactions energy: -122.593 where: short stacking energy: -69.382 Base-Backbone interact. energy: -1.487 local terms energy: -85.718817 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -178.003768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.003768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.003768 (E_RNA) where: Base-Base interactions energy: -106.383 where: short stacking energy: -49.884 Base-Backbone interact. energy: -0.817 local terms energy: -70.803643 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: 0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -416.753857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.753857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.753857 (E_RNA) where: Base-Base interactions energy: -294.826 where: short stacking energy: -114.330 Base-Backbone interact. energy: -0.205 local terms energy: -123.627996 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -414.157785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.157785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.157785 (E_RNA) where: Base-Base interactions energy: -286.229 where: short stacking energy: -106.943 Base-Backbone interact. energy: -0.326 local terms energy: -127.664685 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -17.914 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: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -307.677165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.677165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.677165 (E_RNA) where: Base-Base interactions energy: -204.319 where: short stacking energy: -79.659 Base-Backbone interact. energy: -0.681 local terms energy: -102.677187 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -13.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -299.038567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.038567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.038567 (E_RNA) where: Base-Base interactions energy: -194.292 where: short stacking energy: -96.876 Base-Backbone interact. energy: 0.130 local terms energy: -104.876350 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -257.408700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.408700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.408700 (E_RNA) where: Base-Base interactions energy: -164.056 where: short stacking energy: -83.892 Base-Backbone interact. energy: -1.194 local terms energy: -93.170014 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -238.671559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.671559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.671559 (E_RNA) where: Base-Base interactions energy: -143.213 where: short stacking energy: -60.978 Base-Backbone interact. energy: -0.383 local terms energy: -95.075388 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -209.877105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.877105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.877105 (E_RNA) where: Base-Base interactions energy: -113.576 where: short stacking energy: -53.867 Base-Backbone interact. energy: 0.632 local terms energy: -96.933388 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -207.852921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.852921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.852921 (E_RNA) where: Base-Base interactions energy: -118.562 where: short stacking energy: -67.130 Base-Backbone interact. energy: -0.387 local terms energy: -88.937195 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -13.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -180.780496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.780496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.780496 (E_RNA) where: Base-Base interactions energy: -105.590 where: short stacking energy: -44.236 Base-Backbone interact. energy: -0.217 local terms energy: -76.225270 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -158.585859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.585859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.585859 (E_RNA) where: Base-Base interactions energy: -88.184 where: short stacking energy: -40.971 Base-Backbone interact. energy: -0.749 local terms energy: -70.228187 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -428.442576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.442576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.442576 (E_RNA) where: Base-Base interactions energy: -297.555 where: short stacking energy: -108.599 Base-Backbone interact. energy: -0.576 local terms energy: -130.311987 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -32.375 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: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -412.968591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.968591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.968591 (E_RNA) where: Base-Base interactions energy: -298.508 where: short stacking energy: -102.527 Base-Backbone interact. energy: -0.473 local terms energy: -115.978378 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -301.905636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.905636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.905636 (E_RNA) where: Base-Base interactions energy: -195.956 where: short stacking energy: -86.164 Base-Backbone interact. energy: 0.534 local terms energy: -106.483506 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -18.059 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: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -302.851306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.851306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.851306 (E_RNA) where: Base-Base interactions energy: -189.661 where: short stacking energy: -95.817 Base-Backbone interact. energy: -0.129 local terms energy: -113.060604 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -231.695177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.695177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.695177 (E_RNA) where: Base-Base interactions energy: -146.196 where: short stacking energy: -62.057 Base-Backbone interact. energy: -1.451 local terms energy: -84.048614 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -15.144 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: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -237.110551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.110551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.110551 (E_RNA) where: Base-Base interactions energy: -135.162 where: short stacking energy: -66.532 Base-Backbone interact. energy: -0.614 local terms energy: -101.334822 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -11.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -212.255546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.255546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.255546 (E_RNA) where: Base-Base interactions energy: -119.212 where: short stacking energy: -54.502 Base-Backbone interact. energy: -0.808 local terms energy: -94.770158 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -208.135798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.135798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.135798 (E_RNA) where: Base-Base interactions energy: -117.591 where: short stacking energy: -51.169 Base-Backbone interact. energy: -0.413 local terms energy: -90.131172 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -6.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -198.044763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.044763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.044763 (E_RNA) where: Base-Base interactions energy: -115.820 where: short stacking energy: -50.451 Base-Backbone interact. energy: -0.343 local terms energy: -81.881814 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -13.022 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: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -144.294680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.294680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.294680 (E_RNA) where: Base-Base interactions energy: -89.383 where: short stacking energy: -45.317 Base-Backbone interact. energy: -0.449 local terms energy: -54.463609 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: 0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -437.256462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.256462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.256462 (E_RNA) where: Base-Base interactions energy: -305.661 where: short stacking energy: -119.101 Base-Backbone interact. energy: -0.757 local terms energy: -130.838085 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -37.128 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: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -421.458247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.458247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.458247 (E_RNA) where: Base-Base interactions energy: -302.813 where: short stacking energy: -113.021 Base-Backbone interact. energy: 0.986 local terms energy: -119.631401 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -314.150440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.150440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.150440 (E_RNA) where: Base-Base interactions energy: -213.191 where: short stacking energy: -88.178 Base-Backbone interact. energy: -0.529 local terms energy: -100.633197 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -293.777757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.777757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.777757 (E_RNA) where: Base-Base interactions energy: -191.647 where: short stacking energy: -100.676 Base-Backbone interact. energy: 0.367 local terms energy: -102.841629 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -255.734279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.734279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.734279 (E_RNA) where: Base-Base interactions energy: -153.130 where: short stacking energy: -77.292 Base-Backbone interact. energy: -0.320 local terms energy: -102.284533 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -9.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -236.894952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.894952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.894952 (E_RNA) where: Base-Base interactions energy: -141.177 where: short stacking energy: -70.546 Base-Backbone interact. energy: -0.669 local terms energy: -96.520440 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -15.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -209.883102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.883102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.883102 (E_RNA) where: Base-Base interactions energy: -125.870 where: short stacking energy: -58.125 Base-Backbone interact. energy: -1.378 local terms energy: -83.272483 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -232.203381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.203381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.203381 (E_RNA) where: Base-Base interactions energy: -138.565 where: short stacking energy: -75.478 Base-Backbone interact. energy: -0.337 local terms energy: -93.301171 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -158.652435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.652435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.652435 (E_RNA) where: Base-Base interactions energy: -82.223 where: short stacking energy: -50.451 Base-Backbone interact. energy: -0.416 local terms energy: -76.013990 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -11.658 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: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -113.843243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.843243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.843243 (E_RNA) where: Base-Base interactions energy: -43.357 where: short stacking energy: -35.738 Base-Backbone interact. energy: 0.124 local terms energy: -70.611134 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -2.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -430.475189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.475189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.475189 (E_RNA) where: Base-Base interactions energy: -300.808 where: short stacking energy: -113.534 Base-Backbone interact. energy: -0.244 local terms energy: -129.423780 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -20.257 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: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -407.149561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.149561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.149561 (E_RNA) where: Base-Base interactions energy: -283.451 where: short stacking energy: -104.726 Base-Backbone interact. energy: -0.271 local terms energy: -124.422902 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -18.166 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: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -312.413877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.413877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.413877 (E_RNA) where: Base-Base interactions energy: -205.381 where: short stacking energy: -95.123 Base-Backbone interact. energy: -0.069 local terms energy: -106.964512 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -279.737450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.737450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.737450 (E_RNA) where: Base-Base interactions energy: -178.030 where: short stacking energy: -70.892 Base-Backbone interact. energy: -0.551 local terms energy: -101.156113 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -9.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -241.769723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.769723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.769723 (E_RNA) where: Base-Base interactions energy: -155.902 where: short stacking energy: -81.447 Base-Backbone interact. energy: -0.422 local terms energy: -85.446215 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -244.796345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.796345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.796345 (E_RNA) where: Base-Base interactions energy: -151.571 where: short stacking energy: -77.001 Base-Backbone interact. energy: -0.901 local terms energy: -94.039691 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -15.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -223.865598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.865598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.865598 (E_RNA) where: Base-Base interactions energy: -129.293 where: short stacking energy: -61.975 Base-Backbone interact. energy: -0.238 local terms energy: -94.334648 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -10.584 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: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -192.824165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.824165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.824165 (E_RNA) where: Base-Base interactions energy: -110.691 where: short stacking energy: -57.508 Base-Backbone interact. energy: -1.149 local terms energy: -80.984137 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -12.312 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: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -119.045026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.045026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.045026 (E_RNA) where: Base-Base interactions energy: -48.688 where: short stacking energy: -37.013 Base-Backbone interact. energy: -0.198 local terms energy: -71.641113 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: 1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -110.440834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.440834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.440834 (E_RNA) where: Base-Base interactions energy: -31.074 where: short stacking energy: -27.394 Base-Backbone interact. energy: -0.359 local terms energy: -79.008203 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: 5.879 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: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -413.560124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.560124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.560124 (E_RNA) where: Base-Base interactions energy: -294.169 where: short stacking energy: -105.224 Base-Backbone interact. energy: 1.524 local terms energy: -120.914994 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -410.492809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.492809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.492809 (E_RNA) where: Base-Base interactions energy: -292.328 where: short stacking energy: -111.737 Base-Backbone interact. energy: -0.284 local terms energy: -117.881649 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -29.440 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: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -335.457211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.457211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.457211 (E_RNA) where: Base-Base interactions energy: -220.165 where: short stacking energy: -105.753 Base-Backbone interact. energy: -0.105 local terms energy: -115.187110 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -281.547528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.547528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.547528 (E_RNA) where: Base-Base interactions energy: -187.299 where: short stacking energy: -73.729 Base-Backbone interact. energy: -0.658 local terms energy: -93.590451 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -16.561 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: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -247.768441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.768441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.768441 (E_RNA) where: Base-Base interactions energy: -147.717 where: short stacking energy: -72.216 Base-Backbone interact. energy: -1.545 local terms energy: -98.507002 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -7.632 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: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -223.869756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.869756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.869756 (E_RNA) where: Base-Base interactions energy: -131.263 where: short stacking energy: -58.403 Base-Backbone interact. energy: -0.471 local terms energy: -92.495342 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -11.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -216.951652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.951652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.951652 (E_RNA) where: Base-Base interactions energy: -124.634 where: short stacking energy: -46.381 Base-Backbone interact. energy: -0.234 local terms energy: -93.071369 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -188.865267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.865267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.865267 (E_RNA) where: Base-Base interactions energy: -98.186 where: short stacking energy: -54.669 Base-Backbone interact. energy: -0.597 local terms energy: -90.082762 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -13.900 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: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -114.361374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.361374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.361374 (E_RNA) where: Base-Base interactions energy: -42.416 where: short stacking energy: -31.135 Base-Backbone interact. energy: 1.283 local terms energy: -73.228591 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -4.080 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: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -112.921351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.921351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.921351 (E_RNA) where: Base-Base interactions energy: -40.047 where: short stacking energy: -40.047 Base-Backbone interact. energy: -0.359 local terms energy: -75.256474 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: 0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -421.240769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.240769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.240769 (E_RNA) where: Base-Base interactions energy: -289.813 where: short stacking energy: -103.943 Base-Backbone interact. energy: -0.194 local terms energy: -131.233616 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -418.177751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.177751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.177751 (E_RNA) where: Base-Base interactions energy: -292.476 where: short stacking energy: -122.998 Base-Backbone interact. energy: 0.320 local terms energy: -126.022397 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -338.376605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.376605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.376605 (E_RNA) where: Base-Base interactions energy: -234.481 where: short stacking energy: -87.937 Base-Backbone interact. energy: 0.462 local terms energy: -104.357367 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -286.435731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.435731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.435731 (E_RNA) where: Base-Base interactions energy: -192.458 where: short stacking energy: -63.697 Base-Backbone interact. energy: -1.091 local terms energy: -93.203392 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -239.766783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.766783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.766783 (E_RNA) where: Base-Base interactions energy: -148.705 where: short stacking energy: -80.600 Base-Backbone interact. energy: -1.085 local terms energy: -89.977084 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -15.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -221.930886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.930886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.930886 (E_RNA) where: Base-Base interactions energy: -138.885 where: short stacking energy: -54.762 Base-Backbone interact. energy: -0.546 local terms energy: -82.815363 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -185.035906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.035906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.035906 (E_RNA) where: Base-Base interactions energy: -101.970 where: short stacking energy: -54.155 Base-Backbone interact. energy: -0.141 local terms energy: -83.636597 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -196.565857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.565857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.565857 (E_RNA) where: Base-Base interactions energy: -114.307 where: short stacking energy: -48.743 Base-Backbone interact. energy: -0.390 local terms energy: -82.322482 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -135.156840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.156840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.156840 (E_RNA) where: Base-Base interactions energy: -65.080 where: short stacking energy: -36.176 Base-Backbone interact. energy: -0.220 local terms energy: -69.857001 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -4.674 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: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -119.606875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.606875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.606875 (E_RNA) where: Base-Base interactions energy: -43.328 where: short stacking energy: -36.175 Base-Backbone interact. energy: 0.236 local terms energy: -76.917970 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -11.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -418.225144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.225144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.225144 (E_RNA) where: Base-Base interactions energy: -292.129 where: short stacking energy: -112.644 Base-Backbone interact. energy: -0.071 local terms energy: -126.025028 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -32.785 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: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -413.269596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.269596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.269596 (E_RNA) where: Base-Base interactions energy: -293.655 where: short stacking energy: -121.825 Base-Backbone interact. energy: 1.782 local terms energy: -121.396361 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -12.342 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: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -335.042010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.042010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.042010 (E_RNA) where: Base-Base interactions energy: -227.841 where: short stacking energy: -93.049 Base-Backbone interact. energy: -1.124 local terms energy: -106.173082 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -257.992708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.992708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.992708 (E_RNA) where: Base-Base interactions energy: -156.153 where: short stacking energy: -89.121 Base-Backbone interact. energy: -0.351 local terms energy: -101.488843 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -261.322450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.322450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.322450 (E_RNA) where: Base-Base interactions energy: -162.427 where: short stacking energy: -77.112 Base-Backbone interact. energy: -0.304 local terms energy: -98.590743 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -213.234980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.234980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.234980 (E_RNA) where: Base-Base interactions energy: -118.614 where: short stacking energy: -57.937 Base-Backbone interact. energy: -0.261 local terms energy: -94.573189 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -13.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -209.785909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.785909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.785909 (E_RNA) where: Base-Base interactions energy: -129.918 where: short stacking energy: -57.044 Base-Backbone interact. energy: -0.513 local terms energy: -80.048171 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -203.222181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.222181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.222181 (E_RNA) where: Base-Base interactions energy: -120.052 where: short stacking energy: -65.585 Base-Backbone interact. energy: 0.597 local terms energy: -83.766953 where: bonds (distance) C4'-P energy: -7.682 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -105.602051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.602051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.602051 (E_RNA) where: Base-Base interactions energy: -47.452 where: short stacking energy: -34.504 Base-Backbone interact. energy: -0.418 local terms energy: -57.732346 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -3.123 tors. eta vs tors. theta energy: 3.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -115.420545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.420545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.420545 (E_RNA) where: Base-Base interactions energy: -60.465 where: short stacking energy: -44.124 Base-Backbone interact. energy: -0.250 local terms energy: -56.082578 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -415.634524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.634524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.634524 (E_RNA) where: Base-Base interactions energy: -283.456 where: short stacking energy: -114.758 Base-Backbone interact. energy: -0.678 local terms energy: -131.500854 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -395.670859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.670859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.670859 (E_RNA) where: Base-Base interactions energy: -285.372 where: short stacking energy: -99.508 Base-Backbone interact. energy: -0.529 local terms energy: -110.204127 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -349.341204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.341204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.341204 (E_RNA) where: Base-Base interactions energy: -238.315 where: short stacking energy: -104.603 Base-Backbone interact. energy: -0.313 local terms energy: -110.713352 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -261.670924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.670924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.670924 (E_RNA) where: Base-Base interactions energy: -163.043 where: short stacking energy: -86.613 Base-Backbone interact. energy: -0.248 local terms energy: -98.380008 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -235.525842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.525842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.525842 (E_RNA) where: Base-Base interactions energy: -145.764 where: short stacking energy: -68.218 Base-Backbone interact. energy: 1.177 local terms energy: -90.939341 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -227.995234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.995234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.995234 (E_RNA) where: Base-Base interactions energy: -139.587 where: short stacking energy: -59.807 Base-Backbone interact. energy: 0.261 local terms energy: -88.668514 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -221.891614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.891614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.891614 (E_RNA) where: Base-Base interactions energy: -128.264 where: short stacking energy: -56.727 Base-Backbone interact. energy: -0.146 local terms energy: -94.225043 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -195.115919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.115919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.115919 (E_RNA) where: Base-Base interactions energy: -116.551 where: short stacking energy: -55.415 Base-Backbone interact. energy: 2.261 local terms energy: -82.083422 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -126.162539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.162539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.162539 (E_RNA) where: Base-Base interactions energy: -54.272 where: short stacking energy: -48.828 Base-Backbone interact. energy: -0.041 local terms energy: -71.849586 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -147.152056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.152056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.152056 (E_RNA) where: Base-Base interactions energy: -77.820 where: short stacking energy: -44.945 Base-Backbone interact. energy: -0.211 local terms energy: -69.605631 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -1.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -412.240128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.240128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.240128 (E_RNA) where: Base-Base interactions energy: -287.280 where: short stacking energy: -118.842 Base-Backbone interact. energy: -0.224 local terms energy: -124.736246 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -35.251 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: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -401.164007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.164007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.164007 (E_RNA) where: Base-Base interactions energy: -282.860 where: short stacking energy: -116.254 Base-Backbone interact. energy: -0.997 local terms energy: -117.644958 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -359.005761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.005761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.005761 (E_RNA) where: Base-Base interactions energy: -253.203 where: short stacking energy: -109.139 Base-Backbone interact. energy: 0.071 local terms energy: -105.873458 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -266.924603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.924603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.924603 (E_RNA) where: Base-Base interactions energy: -166.547 where: short stacking energy: -83.239 Base-Backbone interact. energy: -0.459 local terms energy: -99.918029 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -237.583752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.583752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.583752 (E_RNA) where: Base-Base interactions energy: -143.050 where: short stacking energy: -60.859 Base-Backbone interact. energy: -0.256 local terms energy: -94.536308 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -244.852045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.852045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.852045 (E_RNA) where: Base-Base interactions energy: -147.821 where: short stacking energy: -65.473 Base-Backbone interact. energy: -0.162 local terms energy: -96.868573 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -224.005197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.005197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.005197 (E_RNA) where: Base-Base interactions energy: -145.000 where: short stacking energy: -65.978 Base-Backbone interact. energy: -0.059 local terms energy: -78.946378 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -149.612318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.612318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.612318 (E_RNA) where: Base-Base interactions energy: -68.545 where: short stacking energy: -51.227 Base-Backbone interact. energy: -0.290 local terms energy: -80.777191 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -187.095452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.095452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.095452 (E_RNA) where: Base-Base interactions energy: -101.354 where: short stacking energy: -45.775 Base-Backbone interact. energy: -0.159 local terms energy: -85.582330 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -4.265 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: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -130.340035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.340035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.340035 (E_RNA) where: Base-Base interactions energy: -45.125 where: short stacking energy: -42.439 Base-Backbone interact. energy: -0.045 local terms energy: -85.553120 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -10.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -415.706606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.706606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.706606 (E_RNA) where: Base-Base interactions energy: -298.255 where: short stacking energy: -108.142 Base-Backbone interact. energy: -0.469 local terms energy: -117.029234 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -406.572049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.572049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.572049 (E_RNA) where: Base-Base interactions energy: -291.009 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.100 local terms energy: -115.462894 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -327.602679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.602679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.602679 (E_RNA) where: Base-Base interactions energy: -217.974 where: short stacking energy: -87.969 Base-Backbone interact. energy: -1.624 local terms energy: -108.004463 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -264.371735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.371735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.371735 (E_RNA) where: Base-Base interactions energy: -172.234 where: short stacking energy: -76.636 Base-Backbone interact. energy: 1.114 local terms energy: -93.251996 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -10.278 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: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -256.438223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.438223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.438223 (E_RNA) where: Base-Base interactions energy: -156.544 where: short stacking energy: -81.160 Base-Backbone interact. energy: 0.506 local terms energy: -100.400154 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -244.633720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.633720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.633720 (E_RNA) where: Base-Base interactions energy: -160.467 where: short stacking energy: -69.545 Base-Backbone interact. energy: -0.160 local terms energy: -84.019835 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -11.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -222.662581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.662581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.662581 (E_RNA) where: Base-Base interactions energy: -146.649 where: short stacking energy: -62.405 Base-Backbone interact. energy: -0.649 local terms energy: -75.365072 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -125.337340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.337340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.337340 (E_RNA) where: Base-Base interactions energy: -49.336 where: short stacking energy: -43.909 Base-Backbone interact. energy: -0.198 local terms energy: -75.803256 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: 3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -175.943776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.943776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.943776 (E_RNA) where: Base-Base interactions energy: -103.430 where: short stacking energy: -47.869 Base-Backbone interact. energy: 0.126 local terms energy: -72.638933 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: 3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -106.696163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.696163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.696163 (E_RNA) where: Base-Base interactions energy: -34.122 where: short stacking energy: -30.317 Base-Backbone interact. energy: 0.554 local terms energy: -73.128410 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -405.937039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.937039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.937039 (E_RNA) where: Base-Base interactions energy: -284.743 where: short stacking energy: -104.810 Base-Backbone interact. energy: 1.609 local terms energy: -123.376036 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -389.295103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.295103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.295103 (E_RNA) where: Base-Base interactions energy: -270.216 where: short stacking energy: -111.634 Base-Backbone interact. energy: -0.516 local terms energy: -118.562587 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -327.795958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.795958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.795958 (E_RNA) where: Base-Base interactions energy: -222.445 where: short stacking energy: -92.707 Base-Backbone interact. energy: -0.014 local terms energy: -105.337647 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -274.626470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.626470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.626470 (E_RNA) where: Base-Base interactions energy: -182.163 where: short stacking energy: -81.992 Base-Backbone interact. energy: 1.587 local terms energy: -94.050650 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -16.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -246.241111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.241111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.241111 (E_RNA) where: Base-Base interactions energy: -148.048 where: short stacking energy: -74.338 Base-Backbone interact. energy: -0.227 local terms energy: -97.965596 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -13.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -245.375977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.375977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.375977 (E_RNA) where: Base-Base interactions energy: -157.256 where: short stacking energy: -75.305 Base-Backbone interact. energy: -0.456 local terms energy: -87.664094 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -238.104564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.104564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.104564 (E_RNA) where: Base-Base interactions energy: -153.888 where: short stacking energy: -61.518 Base-Backbone interact. energy: -0.269 local terms energy: -83.947496 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -5.089 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: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -173.601094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.601094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.601094 (E_RNA) where: Base-Base interactions energy: -94.134 where: short stacking energy: -48.299 Base-Backbone interact. energy: -0.897 local terms energy: -78.570200 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -14.190 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: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -114.634474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.634474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.634474 (E_RNA) where: Base-Base interactions energy: -50.746 where: short stacking energy: -35.164 Base-Backbone interact. energy: 2.741 local terms energy: -66.760146 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -115.920266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.920266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.920266 (E_RNA) where: Base-Base interactions energy: -43.733 where: short stacking energy: -38.351 Base-Backbone interact. energy: -0.577 local terms energy: -71.610079 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: 3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -415.961526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.961526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.961526 (E_RNA) where: Base-Base interactions energy: -295.374 where: short stacking energy: -112.449 Base-Backbone interact. energy: -0.346 local terms energy: -121.335946 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -397.423408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.423408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.423408 (E_RNA) where: Base-Base interactions energy: -273.051 where: short stacking energy: -113.753 Base-Backbone interact. energy: -0.119 local terms energy: -124.903033 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -318.604810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.604810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.604810 (E_RNA) where: Base-Base interactions energy: -210.125 where: short stacking energy: -95.985 Base-Backbone interact. energy: -0.058 local terms energy: -108.421898 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -18.372 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: 316 Temperature: 1.050000 Total energy: -267.936102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.936102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.936102 (E_RNA) where: Base-Base interactions energy: -168.539 where: short stacking energy: -83.483 Base-Backbone interact. energy: -0.554 local terms energy: -98.842702 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -19.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -247.258075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.258075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.258075 (E_RNA) where: Base-Base interactions energy: -151.270 where: short stacking energy: -61.001 Base-Backbone interact. energy: -0.858 local terms energy: -95.129833 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -8.753 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: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -233.059370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.059370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.059370 (E_RNA) where: Base-Base interactions energy: -136.936 where: short stacking energy: -59.346 Base-Backbone interact. energy: -1.159 local terms energy: -94.964793 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -239.546347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.546347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.546347 (E_RNA) where: Base-Base interactions energy: -150.604 where: short stacking energy: -66.340 Base-Backbone interact. energy: 1.210 local terms energy: -90.152556 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -192.268738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.268738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.268738 (E_RNA) where: Base-Base interactions energy: -121.614 where: short stacking energy: -74.077 Base-Backbone interact. energy: -0.386 local terms energy: -70.267976 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -8.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -102.548324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.548324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.548324 (E_RNA) where: Base-Base interactions energy: -32.357 where: short stacking energy: -23.657 Base-Backbone interact. energy: -0.404 local terms energy: -69.801709 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -129.303904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.303904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.303904 (E_RNA) where: Base-Base interactions energy: -54.754 where: short stacking energy: -27.097 Base-Backbone interact. energy: -0.478 local terms energy: -74.071712 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: 4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -416.128873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.128873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.128873 (E_RNA) where: Base-Base interactions energy: -295.512 where: short stacking energy: -122.605 Base-Backbone interact. energy: -0.091 local terms energy: -122.745931 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -396.917925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.917925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.917925 (E_RNA) where: Base-Base interactions energy: -264.035 where: short stacking energy: -106.738 Base-Backbone interact. energy: -0.159 local terms energy: -132.723748 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -322.157213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.157213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.157213 (E_RNA) where: Base-Base interactions energy: -205.013 where: short stacking energy: -92.895 Base-Backbone interact. energy: -0.462 local terms energy: -116.682678 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -253.388881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.388881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.388881 (E_RNA) where: Base-Base interactions energy: -168.329 where: short stacking energy: -76.494 Base-Backbone interact. energy: -0.701 local terms energy: -85.956904 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -11.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -256.633923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.633923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.633923 (E_RNA) where: Base-Base interactions energy: -161.933 where: short stacking energy: -81.129 Base-Backbone interact. energy: -0.820 local terms energy: -93.880789 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -11.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -237.676113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.676113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.676113 (E_RNA) where: Base-Base interactions energy: -149.730 where: short stacking energy: -62.685 Base-Backbone interact. energy: -1.059 local terms energy: -86.886642 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -11.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -235.062225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.062225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.062225 (E_RNA) where: Base-Base interactions energy: -136.317 where: short stacking energy: -57.728 Base-Backbone interact. energy: -0.667 local terms energy: -98.078716 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -5.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -196.965368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.965368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.965368 (E_RNA) where: Base-Base interactions energy: -114.255 where: short stacking energy: -68.961 Base-Backbone interact. energy: 0.186 local terms energy: -82.896302 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -127.315428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.315428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.315428 (E_RNA) where: Base-Base interactions energy: -41.099 where: short stacking energy: -34.585 Base-Backbone interact. energy: -0.325 local terms energy: -85.891401 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -6.057 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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -129.546725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.546725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.546725 (E_RNA) where: Base-Base interactions energy: -63.064 where: short stacking energy: -35.123 Base-Backbone interact. energy: -1.295 local terms energy: -65.187033 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -8.494 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: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -410.226631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.226631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.226631 (E_RNA) where: Base-Base interactions energy: -294.146 where: short stacking energy: -113.935 Base-Backbone interact. energy: 0.045 local terms energy: -118.730669 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -403.584899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.584899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.584899 (E_RNA) where: Base-Base interactions energy: -276.509 where: short stacking energy: -117.491 Base-Backbone interact. energy: -0.323 local terms energy: -126.753400 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -330.359359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.359359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.359359 (E_RNA) where: Base-Base interactions energy: -217.951 where: short stacking energy: -96.299 Base-Backbone interact. energy: -0.085 local terms energy: -112.322946 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -28.128 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: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -272.908940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.908940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.908940 (E_RNA) where: Base-Base interactions energy: -176.026 where: short stacking energy: -80.564 Base-Backbone interact. energy: -1.962 local terms energy: -94.920980 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -10.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -246.522075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.522075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.522075 (E_RNA) where: Base-Base interactions energy: -157.171 where: short stacking energy: -75.031 Base-Backbone interact. energy: -0.876 local terms energy: -89.774605 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -9.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -243.917571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.917571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.917571 (E_RNA) where: Base-Base interactions energy: -166.134 where: short stacking energy: -79.914 Base-Backbone interact. energy: -0.325 local terms energy: -77.458752 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -11.335 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -226.904075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.904075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.904075 (E_RNA) where: Base-Base interactions energy: -137.013 where: short stacking energy: -53.016 Base-Backbone interact. energy: 0.802 local terms energy: -91.411662 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -189.004797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.004797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.004797 (E_RNA) where: Base-Base interactions energy: -101.357 where: short stacking energy: -52.122 Base-Backbone interact. energy: 0.706 local terms energy: -88.353734 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -8.623 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: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -121.692747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.692747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.692747 (E_RNA) where: Base-Base interactions energy: -40.274 where: short stacking energy: -40.674 Base-Backbone interact. energy: -0.199 local terms energy: -81.219415 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -14.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -119.723695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.723695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.723695 (E_RNA) where: Base-Base interactions energy: -48.782 where: short stacking energy: -40.890 Base-Backbone interact. energy: -0.217 local terms energy: -72.975947 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -410.643496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.643496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.643496 (E_RNA) where: Base-Base interactions energy: -285.908 where: short stacking energy: -114.378 Base-Backbone interact. energy: -0.581 local terms energy: -126.195328 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -403.999144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.999144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.999144 (E_RNA) where: Base-Base interactions energy: -277.067 where: short stacking energy: -118.395 Base-Backbone interact. energy: -0.072 local terms energy: -126.859890 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -33.705 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: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -321.259424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.259424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.259424 (E_RNA) where: Base-Base interactions energy: -214.426 where: short stacking energy: -100.765 Base-Backbone interact. energy: -0.813 local terms energy: -106.966951 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -277.339381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.339381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.339381 (E_RNA) where: Base-Base interactions energy: -173.698 where: short stacking energy: -88.641 Base-Backbone interact. energy: -0.043 local terms energy: -103.599018 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -266.019783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.019783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.019783 (E_RNA) where: Base-Base interactions energy: -182.051 where: short stacking energy: -80.736 Base-Backbone interact. energy: -0.250 local terms energy: -83.757030 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -8.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -240.590430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.590430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.590430 (E_RNA) where: Base-Base interactions energy: -160.752 where: short stacking energy: -68.826 Base-Backbone interact. energy: -1.789 local terms energy: -78.049488 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -11.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -209.557351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.557351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.557351 (E_RNA) where: Base-Base interactions energy: -132.129 where: short stacking energy: -62.853 Base-Backbone interact. energy: -0.324 local terms energy: -77.385583 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -11.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -204.965535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.965535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.965535 (E_RNA) where: Base-Base interactions energy: -112.271 where: short stacking energy: -66.671 Base-Backbone interact. energy: -0.115 local terms energy: -92.579312 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -131.048050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.048050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.048050 (E_RNA) where: Base-Base interactions energy: -69.215 where: short stacking energy: -27.775 Base-Backbone interact. energy: -0.276 local terms energy: -61.822408 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -9.067 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: 8.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -109.067227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.067227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.067227 (E_RNA) where: Base-Base interactions energy: -44.967 where: short stacking energy: -17.377 Base-Backbone interact. energy: -0.645 local terms energy: -63.647123 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: 2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -393.953680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.953680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.953680 (E_RNA) where: Base-Base interactions energy: -279.800 where: short stacking energy: -103.245 Base-Backbone interact. energy: 0.242 local terms energy: -116.246760 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -399.241972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.241972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.241972 (E_RNA) where: Base-Base interactions energy: -283.989 where: short stacking energy: -109.975 Base-Backbone interact. energy: -0.228 local terms energy: -115.761563 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -312.899572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.899572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.899572 (E_RNA) where: Base-Base interactions energy: -206.552 where: short stacking energy: -90.804 Base-Backbone interact. energy: -0.100 local terms energy: -106.246777 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -284.933490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.933490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.933490 (E_RNA) where: Base-Base interactions energy: -182.606 where: short stacking energy: -74.734 Base-Backbone interact. energy: 0.684 local terms energy: -103.011683 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -272.252189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.252189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.252189 (E_RNA) where: Base-Base interactions energy: -181.433 where: short stacking energy: -76.229 Base-Backbone interact. energy: 2.495 local terms energy: -94.893456 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -279.541422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.541422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.541422 (E_RNA) where: Base-Base interactions energy: -189.996 where: short stacking energy: -82.766 Base-Backbone interact. energy: -0.324 local terms energy: -89.221660 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -204.770599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.770599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.770599 (E_RNA) where: Base-Base interactions energy: -116.001 where: short stacking energy: -61.388 Base-Backbone interact. energy: -0.254 local terms energy: -88.515490 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -175.293105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.293105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.293105 (E_RNA) where: Base-Base interactions energy: -99.023 where: short stacking energy: -47.565 Base-Backbone interact. energy: -0.302 local terms energy: -76.456272 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -113.297315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.297315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.297315 (E_RNA) where: Base-Base interactions energy: -31.280 where: short stacking energy: -27.531 Base-Backbone interact. energy: -1.884 local terms energy: -80.132616 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: 4.447 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: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -109.650265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.650265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.650265 (E_RNA) where: Base-Base interactions energy: -42.746 where: short stacking energy: -36.092 Base-Backbone interact. energy: -0.420 local terms energy: -68.783569 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -2.994 tors. eta vs tors. theta energy: 3.238 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: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -407.765202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.765202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.765202 (E_RNA) where: Base-Base interactions energy: -286.383 where: short stacking energy: -102.676 Base-Backbone interact. energy: -0.192 local terms energy: -122.055312 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -397.306191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.306191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.306191 (E_RNA) where: Base-Base interactions energy: -275.734 where: short stacking energy: -117.488 Base-Backbone interact. energy: -1.002 local terms energy: -120.570126 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -29.265 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: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -323.151664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.151664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.151664 (E_RNA) where: Base-Base interactions energy: -209.442 where: short stacking energy: -102.980 Base-Backbone interact. energy: -0.601 local terms energy: -113.113993 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -258.815997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.815997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.815997 (E_RNA) where: Base-Base interactions energy: -164.659 where: short stacking energy: -80.608 Base-Backbone interact. energy: -1.283 local terms energy: -93.328889 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -242.604911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.604911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.604911 (E_RNA) where: Base-Base interactions energy: -158.998 where: short stacking energy: -79.749 Base-Backbone interact. energy: -0.554 local terms energy: -85.812188 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -14.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.760 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -279.938954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.938954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.938954 (E_RNA) where: Base-Base interactions energy: -193.156 where: short stacking energy: -86.577 Base-Backbone interact. energy: -0.631 local terms energy: -86.152335 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -8.449 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: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -222.416077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.416077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.416077 (E_RNA) where: Base-Base interactions energy: -139.933 where: short stacking energy: -70.413 Base-Backbone interact. energy: 1.276 local terms energy: -83.758634 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -184.874384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.874384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.874384 (E_RNA) where: Base-Base interactions energy: -95.679 where: short stacking energy: -56.346 Base-Backbone interact. energy: -0.160 local terms energy: -89.035109 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -8.520 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: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -123.269337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.269337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.269337 (E_RNA) where: Base-Base interactions energy: -46.924 where: short stacking energy: -39.187 Base-Backbone interact. energy: -0.210 local terms energy: -76.304716 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: 1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -127.784290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.784290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.784290 (E_RNA) where: Base-Base interactions energy: -45.657 where: short stacking energy: -34.594 Base-Backbone interact. energy: -1.101 local terms energy: -81.025642 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -7.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -414.478651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.478651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.478651 (E_RNA) where: Base-Base interactions energy: -290.970 where: short stacking energy: -115.343 Base-Backbone interact. energy: -0.172 local terms energy: -123.336845 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -411.231813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.231813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.231813 (E_RNA) where: Base-Base interactions energy: -294.129 where: short stacking energy: -114.542 Base-Backbone interact. energy: -0.277 local terms energy: -116.825193 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -306.819515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.819515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.819515 (E_RNA) where: Base-Base interactions energy: -206.700 where: short stacking energy: -88.322 Base-Backbone interact. energy: -0.261 local terms energy: -99.859012 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -14.510 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: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -313.911865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.911865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.911865 (E_RNA) where: Base-Base interactions energy: -204.405 where: short stacking energy: -98.104 Base-Backbone interact. energy: -0.514 local terms energy: -109.767683 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -266.312559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.312559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.312559 (E_RNA) where: Base-Base interactions energy: -173.116 where: short stacking energy: -74.482 Base-Backbone interact. energy: 0.269 local terms energy: -93.465782 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -15.767 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: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -249.251244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.251244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.251244 (E_RNA) where: Base-Base interactions energy: -155.321 where: short stacking energy: -62.778 Base-Backbone interact. energy: -0.519 local terms energy: -94.435591 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -6.809 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: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -234.591930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.591930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.591930 (E_RNA) where: Base-Base interactions energy: -144.203 where: short stacking energy: -54.869 Base-Backbone interact. energy: -1.592 local terms energy: -88.796699 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -6.743 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: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -179.490437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.490437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.490437 (E_RNA) where: Base-Base interactions energy: -116.415 where: short stacking energy: -47.910 Base-Backbone interact. energy: 6.528 local terms energy: -69.602910 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -133.970145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.970145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.970145 (E_RNA) where: Base-Base interactions energy: -67.230 where: short stacking energy: -51.690 Base-Backbone interact. energy: -0.298 local terms energy: -66.444643 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -7.837 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -9.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -111.259812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.259812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.259812 (E_RNA) where: Base-Base interactions energy: -38.292 where: short stacking energy: -35.212 Base-Backbone interact. energy: -0.291 local terms energy: -72.676878 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -4.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -425.012389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.012389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.012389 (E_RNA) where: Base-Base interactions energy: -295.840 where: short stacking energy: -122.815 Base-Backbone interact. energy: -0.908 local terms energy: -128.264247 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -402.919908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.919908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.919908 (E_RNA) where: Base-Base interactions energy: -278.301 where: short stacking energy: -109.929 Base-Backbone interact. energy: -0.209 local terms energy: -124.410520 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -29.313 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: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -306.865056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.865056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.865056 (E_RNA) where: Base-Base interactions energy: -200.548 where: short stacking energy: -89.914 Base-Backbone interact. energy: -1.947 local terms energy: -104.370319 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -313.281596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.281596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.281596 (E_RNA) where: Base-Base interactions energy: -213.511 where: short stacking energy: -95.874 Base-Backbone interact. energy: -0.474 local terms energy: -99.297303 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -21.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -266.770298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.770298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.770298 (E_RNA) where: Base-Base interactions energy: -161.497 where: short stacking energy: -81.180 Base-Backbone interact. energy: -0.090 local terms energy: -105.184020 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -236.854984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.854984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.854984 (E_RNA) where: Base-Base interactions energy: -146.062 where: short stacking energy: -67.549 Base-Backbone interact. energy: -0.529 local terms energy: -91.200802 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -13.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -233.584617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.584617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.584617 (E_RNA) where: Base-Base interactions energy: -137.003 where: short stacking energy: -66.391 Base-Backbone interact. energy: -0.241 local terms energy: -96.340064 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -10.591 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: 323 Temperature: 1.250000 Total energy: -210.379986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.379986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.379986 (E_RNA) where: Base-Base interactions energy: -120.763 where: short stacking energy: -54.695 Base-Backbone interact. energy: 0.310 local terms energy: -89.960583 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -16.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -128.296620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.296620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.296620 (E_RNA) where: Base-Base interactions energy: -64.835 where: short stacking energy: -48.425 Base-Backbone interact. energy: -1.470 local terms energy: -63.436286 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -118.245611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.245611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.245611 (E_RNA) where: Base-Base interactions energy: -30.864 where: short stacking energy: -27.933 Base-Backbone interact. energy: -0.985 local terms energy: -86.396399 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -3.190 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: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -405.744249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.744249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.744249 (E_RNA) where: Base-Base interactions energy: -272.467 where: short stacking energy: -99.221 Base-Backbone interact. energy: -0.231 local terms energy: -133.059483 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -404.227074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.227074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.227074 (E_RNA) where: Base-Base interactions energy: -284.017 where: short stacking energy: -112.199 Base-Backbone interact. energy: -0.117 local terms energy: -120.092685 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -312.573526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.573526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.573526 (E_RNA) where: Base-Base interactions energy: -201.436 where: short stacking energy: -92.546 Base-Backbone interact. energy: -0.628 local terms energy: -110.509100 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -18.642 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: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -286.321000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.321000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.321000 (E_RNA) where: Base-Base interactions energy: -179.671 where: short stacking energy: -83.832 Base-Backbone interact. energy: -0.116 local terms energy: -106.533599 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -259.993197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.993197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.993197 (E_RNA) where: Base-Base interactions energy: -155.321 where: short stacking energy: -82.212 Base-Backbone interact. energy: -1.604 local terms energy: -103.515957 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -238.996786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.996786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.996786 (E_RNA) where: Base-Base interactions energy: -145.969 where: short stacking energy: -77.958 Base-Backbone interact. energy: -0.145 local terms energy: -92.882987 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -12.020 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: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -234.074634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.074634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.074634 (E_RNA) where: Base-Base interactions energy: -143.287 where: short stacking energy: -70.468 Base-Backbone interact. energy: -0.442 local terms energy: -91.391708 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -191.645741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.645741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.645741 (E_RNA) where: Base-Base interactions energy: -107.869 where: short stacking energy: -55.528 Base-Backbone interact. energy: -0.394 local terms energy: -83.628786 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -121.230186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.230186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.230186 (E_RNA) where: Base-Base interactions energy: -35.292 where: short stacking energy: -27.554 Base-Backbone interact. energy: -0.480 local terms energy: -85.458203 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -9.463 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -121.810712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.810712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.810712 (E_RNA) where: Base-Base interactions energy: -47.754 where: short stacking energy: -25.285 Base-Backbone interact. energy: -0.703 local terms energy: -73.353594 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -402.082984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.082984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.082984 (E_RNA) where: Base-Base interactions energy: -274.278 where: short stacking energy: -102.658 Base-Backbone interact. energy: -0.097 local terms energy: -127.707972 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -397.074171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.074171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.074171 (E_RNA) where: Base-Base interactions energy: -291.362 where: short stacking energy: -111.980 Base-Backbone interact. energy: -0.469 local terms energy: -105.323168 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -309.091514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.091514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.091514 (E_RNA) where: Base-Base interactions energy: -209.519 where: short stacking energy: -87.091 Base-Backbone interact. energy: -0.189 local terms energy: -99.383235 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -266.557497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.557497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.557497 (E_RNA) where: Base-Base interactions energy: -165.575 where: short stacking energy: -85.719 Base-Backbone interact. energy: -0.792 local terms energy: -100.357968 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -15.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -265.189322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.189322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.189322 (E_RNA) where: Base-Base interactions energy: -160.501 where: short stacking energy: -80.335 Base-Backbone interact. energy: -0.015 local terms energy: -104.673092 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -18.262 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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -253.536826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.536826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.536826 (E_RNA) where: Base-Base interactions energy: -153.200 where: short stacking energy: -76.083 Base-Backbone interact. energy: 0.437 local terms energy: -100.773925 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -11.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -244.491108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.491108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.491108 (E_RNA) where: Base-Base interactions energy: -150.336 where: short stacking energy: -72.470 Base-Backbone interact. energy: -0.219 local terms energy: -95.336178 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -193.626493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.626493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.626493 (E_RNA) where: Base-Base interactions energy: -115.062 where: short stacking energy: -74.621 Base-Backbone interact. energy: -0.224 local terms energy: -78.862477 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -10.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -119.847160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.847160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.847160 (E_RNA) where: Base-Base interactions energy: -44.907 where: short stacking energy: -38.972 Base-Backbone interact. energy: -0.737 local terms energy: -74.202790 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -2.504 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: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -135.807276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.807276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.807276 (E_RNA) where: Base-Base interactions energy: -46.426 where: short stacking energy: -45.964 Base-Backbone interact. energy: -0.401 local terms energy: -88.980455 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -11.488 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: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -410.734574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.734574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.734574 (E_RNA) where: Base-Base interactions energy: -290.013 where: short stacking energy: -104.624 Base-Backbone interact. energy: -0.266 local terms energy: -121.065088 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -400.834558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.834558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.834558 (E_RNA) where: Base-Base interactions energy: -279.566 where: short stacking energy: -109.957 Base-Backbone interact. energy: -0.784 local terms energy: -120.484529 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -29.053 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: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -310.938783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.938783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.938783 (E_RNA) where: Base-Base interactions energy: -206.549 where: short stacking energy: -92.259 Base-Backbone interact. energy: 0.236 local terms energy: -104.626060 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -15.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -274.172340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.172340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.172340 (E_RNA) where: Base-Base interactions energy: -166.559 where: short stacking energy: -83.514 Base-Backbone interact. energy: -0.320 local terms energy: -107.508886 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -269.627159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.627159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.627159 (E_RNA) where: Base-Base interactions energy: -174.389 where: short stacking energy: -75.404 Base-Backbone interact. energy: -0.337 local terms energy: -95.532435 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -251.163737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.163737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.163737 (E_RNA) where: Base-Base interactions energy: -158.181 where: short stacking energy: -76.888 Base-Backbone interact. energy: -0.384 local terms energy: -92.599312 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -14.161 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: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -249.064372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.064372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.064372 (E_RNA) where: Base-Base interactions energy: -154.794 where: short stacking energy: -74.070 Base-Backbone interact. energy: -0.060 local terms energy: -94.249384 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -193.520302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.520302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.520302 (E_RNA) where: Base-Base interactions energy: -110.326 where: short stacking energy: -64.826 Base-Backbone interact. energy: -0.379 local terms energy: -82.815691 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -11.765 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: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -120.506765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.506765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.506765 (E_RNA) where: Base-Base interactions energy: -46.460 where: short stacking energy: -40.635 Base-Backbone interact. energy: 1.047 local terms energy: -75.308347 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: 1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -114.943524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.943524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.943524 (E_RNA) where: Base-Base interactions energy: -41.444 where: short stacking energy: -39.282 Base-Backbone interact. energy: -0.164 local terms energy: -73.336196 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -2.075 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: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -408.650006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.650006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.650006 (E_RNA) where: Base-Base interactions energy: -289.564 where: short stacking energy: -116.712 Base-Backbone interact. energy: 0.271 local terms energy: -119.357678 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -15.420 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: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -392.919737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.919737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.919737 (E_RNA) where: Base-Base interactions energy: -280.100 where: short stacking energy: -110.960 Base-Backbone interact. energy: -0.897 local terms energy: -112.751365 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -315.370798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.370798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.370798 (E_RNA) where: Base-Base interactions energy: -204.701 where: short stacking energy: -91.218 Base-Backbone interact. energy: 0.270 local terms energy: -110.939245 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -263.109138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.109138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.109138 (E_RNA) where: Base-Base interactions energy: -162.408 where: short stacking energy: -64.852 Base-Backbone interact. energy: -0.628 local terms energy: -100.072587 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -11.437 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: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -263.016117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.016117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.016117 (E_RNA) where: Base-Base interactions energy: -170.424 where: short stacking energy: -83.420 Base-Backbone interact. energy: -0.044 local terms energy: -92.548625 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -251.829026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.829026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.829026 (E_RNA) where: Base-Base interactions energy: -158.862 where: short stacking energy: -72.624 Base-Backbone interact. energy: -1.015 local terms energy: -91.951894 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -14.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -230.728852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.728852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.728852 (E_RNA) where: Base-Base interactions energy: -150.755 where: short stacking energy: -67.738 Base-Backbone interact. energy: 0.623 local terms energy: -80.596909 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -3.687 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: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -200.631328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.631328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.631328 (E_RNA) where: Base-Base interactions energy: -117.977 where: short stacking energy: -46.830 Base-Backbone interact. energy: -0.197 local terms energy: -82.456709 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -132.957024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.957024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.957024 (E_RNA) where: Base-Base interactions energy: -51.067 where: short stacking energy: -50.314 Base-Backbone interact. energy: 0.946 local terms energy: -82.836036 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -122.369776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.369776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.369776 (E_RNA) where: Base-Base interactions energy: -40.688 where: short stacking energy: -34.789 Base-Backbone interact. energy: 0.924 local terms energy: -82.605859 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -4.280 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: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -413.089590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.089590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.089590 (E_RNA) where: Base-Base interactions energy: -284.725 where: short stacking energy: -116.421 Base-Backbone interact. energy: -0.580 local terms energy: -127.784212 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -401.902456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.902456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.902456 (E_RNA) where: Base-Base interactions energy: -297.323 where: short stacking energy: -106.887 Base-Backbone interact. energy: -1.072 local terms energy: -105.724351 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -309.007946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.007946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.007946 (E_RNA) where: Base-Base interactions energy: -203.580 where: short stacking energy: -94.465 Base-Backbone interact. energy: -0.284 local terms energy: -105.951510 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -18.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -279.768063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.768063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.768063 (E_RNA) where: Base-Base interactions energy: -173.048 where: short stacking energy: -86.481 Base-Backbone interact. energy: -0.062 local terms energy: -106.658711 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -23.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -251.745308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.745308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.745308 (E_RNA) where: Base-Base interactions energy: -160.693 where: short stacking energy: -80.361 Base-Backbone interact. energy: -0.206 local terms energy: -93.680245 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.834 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -251.444883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.444883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.444883 (E_RNA) where: Base-Base interactions energy: -155.802 where: short stacking energy: -72.421 Base-Backbone interact. energy: -1.809 local terms energy: -93.833913 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -11.909 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: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -244.565368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.565368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.565368 (E_RNA) where: Base-Base interactions energy: -139.979 where: short stacking energy: -75.423 Base-Backbone interact. energy: -0.282 local terms energy: -104.304395 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -181.411993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.411993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.411993 (E_RNA) where: Base-Base interactions energy: -104.144 where: short stacking energy: -55.994 Base-Backbone interact. energy: -0.773 local terms energy: -78.406516 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -124.763441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.763441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.763441 (E_RNA) where: Base-Base interactions energy: -54.890 where: short stacking energy: -41.445 Base-Backbone interact. energy: 0.291 local terms energy: -70.164578 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -122.310929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.310929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.310929 (E_RNA) where: Base-Base interactions energy: -47.581 where: short stacking energy: -33.843 Base-Backbone interact. energy: -0.318 local terms energy: -74.411633 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -390.671629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.671629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.671629 (E_RNA) where: Base-Base interactions energy: -275.700 where: short stacking energy: -98.788 Base-Backbone interact. energy: -1.083 local terms energy: -113.888952 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -396.869270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.869270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.869270 (E_RNA) where: Base-Base interactions energy: -286.525 where: short stacking energy: -104.482 Base-Backbone interact. energy: 0.634 local terms energy: -112.748235 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -313.177163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.177163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.177163 (E_RNA) where: Base-Base interactions energy: -209.525 where: short stacking energy: -93.593 Base-Backbone interact. energy: -0.352 local terms energy: -103.300106 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -250.130714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.130714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.130714 (E_RNA) where: Base-Base interactions energy: -164.198 where: short stacking energy: -72.908 Base-Backbone interact. energy: -0.298 local terms energy: -87.139627 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -11.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -258.961105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.961105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.961105 (E_RNA) where: Base-Base interactions energy: -153.053 where: short stacking energy: -79.720 Base-Backbone interact. energy: -0.214 local terms energy: -105.694189 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -296.463125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.463125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.463125 (E_RNA) where: Base-Base interactions energy: -198.417 where: short stacking energy: -75.916 Base-Backbone interact. energy: -0.121 local terms energy: -97.924993 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -251.588587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.588587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.588587 (E_RNA) where: Base-Base interactions energy: -152.748 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.097 local terms energy: -98.744138 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -192.000000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.000000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.000000 (E_RNA) where: Base-Base interactions energy: -119.951 where: short stacking energy: -63.794 Base-Backbone interact. energy: -0.476 local terms energy: -72.862778 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -119.049969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.049969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.049969 (E_RNA) where: Base-Base interactions energy: -29.682 where: short stacking energy: -31.382 Base-Backbone interact. energy: -0.157 local terms energy: -89.569255 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: 1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -105.234371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.234371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.234371 (E_RNA) where: Base-Base interactions energy: -39.146 where: short stacking energy: -34.390 Base-Backbone interact. energy: 2.326 local terms energy: -68.415148 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: 1.498 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: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -407.017411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.017411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.017411 (E_RNA) where: Base-Base interactions energy: -279.976 where: short stacking energy: -105.455 Base-Backbone interact. energy: -1.077 local terms energy: -125.963798 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -19.024 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: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -388.386518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.386518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.386518 (E_RNA) where: Base-Base interactions energy: -270.180 where: short stacking energy: -108.588 Base-Backbone interact. energy: 1.262 local terms energy: -119.468171 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -27.671 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: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -309.242655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.242655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.242655 (E_RNA) where: Base-Base interactions energy: -199.190 where: short stacking energy: -93.479 Base-Backbone interact. energy: -0.115 local terms energy: -109.937823 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -21.464 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: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -275.944969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.944969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.944969 (E_RNA) where: Base-Base interactions energy: -176.075 where: short stacking energy: -77.188 Base-Backbone interact. energy: -0.413 local terms energy: -99.456373 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -297.996135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.996135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.996135 (E_RNA) where: Base-Base interactions energy: -193.089 where: short stacking energy: -70.960 Base-Backbone interact. energy: -0.366 local terms energy: -104.541081 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -19.326 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: 330 Temperature: 1.150000 Total energy: -248.960469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.960469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.960469 (E_RNA) where: Base-Base interactions energy: -141.181 where: short stacking energy: -73.765 Base-Backbone interact. energy: -0.394 local terms energy: -107.385792 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -21.500 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: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -198.285856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.285856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.285856 (E_RNA) where: Base-Base interactions energy: -110.295 where: short stacking energy: -69.511 Base-Backbone interact. energy: -0.148 local terms energy: -87.842850 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -13.226 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: 330 Temperature: 1.250000 Total energy: -228.554378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.554378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.554378 (E_RNA) where: Base-Base interactions energy: -137.834 where: short stacking energy: -78.927 Base-Backbone interact. energy: -0.296 local terms energy: -90.425034 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -119.750614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.750614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.750614 (E_RNA) where: Base-Base interactions energy: -52.776 where: short stacking energy: -39.553 Base-Backbone interact. energy: -0.301 local terms energy: -66.967051 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: 3.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -111.318371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.318371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.318371 (E_RNA) where: Base-Base interactions energy: -39.651 where: short stacking energy: -35.299 Base-Backbone interact. energy: 1.080 local terms energy: -74.968516 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -407.528432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.528432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.528432 (E_RNA) where: Base-Base interactions energy: -282.571 where: short stacking energy: -108.649 Base-Backbone interact. energy: -0.505 local terms energy: -124.452610 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -389.536783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.536783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.536783 (E_RNA) where: Base-Base interactions energy: -271.014 where: short stacking energy: -105.769 Base-Backbone interact. energy: -0.411 local terms energy: -118.135486 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -322.986225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.986225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.986225 (E_RNA) where: Base-Base interactions energy: -213.398 where: short stacking energy: -85.070 Base-Backbone interact. energy: -0.096 local terms energy: -109.492189 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -16.862 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: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -318.088862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.088862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.088862 (E_RNA) where: Base-Base interactions energy: -205.884 where: short stacking energy: -82.090 Base-Backbone interact. energy: -0.289 local terms energy: -111.915993 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -21.989 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: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -264.850545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.850545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.850545 (E_RNA) where: Base-Base interactions energy: -176.561 where: short stacking energy: -68.046 Base-Backbone interact. energy: 1.683 local terms energy: -90.068363 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -9.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -248.301918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.301918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.301918 (E_RNA) where: Base-Base interactions energy: -149.556 where: short stacking energy: -67.703 Base-Backbone interact. energy: -0.791 local terms energy: -97.954694 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -12.097 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: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -198.175843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.175843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.175843 (E_RNA) where: Base-Base interactions energy: -112.008 where: short stacking energy: -61.809 Base-Backbone interact. energy: -0.067 local terms energy: -86.112144 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -228.498821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.498821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.498821 (E_RNA) where: Base-Base interactions energy: -142.264 where: short stacking energy: -64.769 Base-Backbone interact. energy: -2.441 local terms energy: -83.793080 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -13.877 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: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -113.564666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.564666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.564666 (E_RNA) where: Base-Base interactions energy: -50.849 where: short stacking energy: -38.245 Base-Backbone interact. energy: -0.473 local terms energy: -63.614853 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: 3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -110.296844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.296844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.296844 (E_RNA) where: Base-Base interactions energy: -32.655 where: short stacking energy: -32.655 Base-Backbone interact. energy: -0.320 local terms energy: -79.790997 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: 1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -420.399711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.399711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.399711 (E_RNA) where: Base-Base interactions energy: -295.272 where: short stacking energy: -113.385 Base-Backbone interact. energy: -0.345 local terms energy: -124.904697 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -387.417606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.417606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.417606 (E_RNA) where: Base-Base interactions energy: -267.592 where: short stacking energy: -105.354 Base-Backbone interact. energy: -0.827 local terms energy: -119.214486 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -316.874413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.874413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.874413 (E_RNA) where: Base-Base interactions energy: -210.638 where: short stacking energy: -77.435 Base-Backbone interact. energy: -1.850 local terms energy: -104.385907 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -310.788595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.788595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.788595 (E_RNA) where: Base-Base interactions energy: -210.714 where: short stacking energy: -82.865 Base-Backbone interact. energy: -0.141 local terms energy: -99.934204 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -15.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -244.653396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.653396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.653396 (E_RNA) where: Base-Base interactions energy: -143.833 where: short stacking energy: -57.392 Base-Backbone interact. energy: -1.898 local terms energy: -99.738129 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -250.116810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.116810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.116810 (E_RNA) where: Base-Base interactions energy: -151.560 where: short stacking energy: -74.029 Base-Backbone interact. energy: 0.513 local terms energy: -99.069133 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -14.784 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: 332 Temperature: 1.200000 Total energy: -238.844412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.844412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.844412 (E_RNA) where: Base-Base interactions energy: -138.746 where: short stacking energy: -65.994 Base-Backbone interact. energy: -0.313 local terms energy: -99.937607 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -187.324029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.324029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.324029 (E_RNA) where: Base-Base interactions energy: -112.012 where: short stacking energy: -50.853 Base-Backbone interact. energy: -0.431 local terms energy: -74.881485 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -132.248094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.248094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.248094 (E_RNA) where: Base-Base interactions energy: -55.411 where: short stacking energy: -52.806 Base-Backbone interact. energy: -0.135 local terms energy: -76.701552 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -117.577772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.577772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.577772 (E_RNA) where: Base-Base interactions energy: -49.768 where: short stacking energy: -35.601 Base-Backbone interact. energy: -0.237 local terms energy: -67.793669 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -424.171536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.171536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.171536 (E_RNA) where: Base-Base interactions energy: -309.486 where: short stacking energy: -120.726 Base-Backbone interact. energy: -0.203 local terms energy: -115.777052 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -32.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -398.076959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.076959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.076959 (E_RNA) where: Base-Base interactions energy: -281.047 where: short stacking energy: -108.716 Base-Backbone interact. energy: -0.221 local terms energy: -116.808513 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -333.322491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.322491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.322491 (E_RNA) where: Base-Base interactions energy: -230.219 where: short stacking energy: -92.862 Base-Backbone interact. energy: -0.481 local terms energy: -102.622515 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -312.457805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.457805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.457805 (E_RNA) where: Base-Base interactions energy: -201.736 where: short stacking energy: -97.832 Base-Backbone interact. energy: 0.738 local terms energy: -111.459366 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -18.269 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: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -256.671086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.671086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.671086 (E_RNA) where: Base-Base interactions energy: -152.706 where: short stacking energy: -70.374 Base-Backbone interact. energy: -0.105 local terms energy: -103.859440 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -244.499851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.499851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.499851 (E_RNA) where: Base-Base interactions energy: -144.451 where: short stacking energy: -71.953 Base-Backbone interact. energy: 0.287 local terms energy: -100.335475 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -251.442354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.442354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.442354 (E_RNA) where: Base-Base interactions energy: -157.016 where: short stacking energy: -76.885 Base-Backbone interact. energy: -0.200 local terms energy: -94.225643 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -189.450019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.450019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.450019 (E_RNA) where: Base-Base interactions energy: -116.963 where: short stacking energy: -63.041 Base-Backbone interact. energy: -0.253 local terms energy: -72.234436 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -120.088741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.088741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.088741 (E_RNA) where: Base-Base interactions energy: -51.136 where: short stacking energy: -31.611 Base-Backbone interact. energy: 0.828 local terms energy: -69.957575 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -10.023 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: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -109.528948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.528948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.528948 (E_RNA) where: Base-Base interactions energy: -34.045 where: short stacking energy: -29.782 Base-Backbone interact. energy: -0.245 local terms energy: -75.238042 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: 3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -416.459597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.459597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.459597 (E_RNA) where: Base-Base interactions energy: -293.357 where: short stacking energy: -102.682 Base-Backbone interact. energy: -0.479 local terms energy: -122.624043 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -382.786106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.786106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.786106 (E_RNA) where: Base-Base interactions energy: -261.859 where: short stacking energy: -100.717 Base-Backbone interact. energy: -0.855 local terms energy: -120.071699 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -322.970407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.970407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.970407 (E_RNA) where: Base-Base interactions energy: -208.861 where: short stacking energy: -85.342 Base-Backbone interact. energy: -0.890 local terms energy: -113.219420 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -24.880 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: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -301.192795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.192795 (E_RNA) where: Base-Base interactions energy: -190.962 where: short stacking energy: -88.447 Base-Backbone interact. energy: -0.158 local terms energy: -111.984468 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -17.101 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: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -246.318788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.318788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.318788 (E_RNA) where: Base-Base interactions energy: -162.958 where: short stacking energy: -65.272 Base-Backbone interact. energy: 1.346 local terms energy: -84.706146 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -246.945067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.945067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.945067 (E_RNA) where: Base-Base interactions energy: -144.651 where: short stacking energy: -67.595 Base-Backbone interact. energy: -0.223 local terms energy: -103.020502 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -235.078653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.078653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.078653 (E_RNA) where: Base-Base interactions energy: -132.159 where: short stacking energy: -61.475 Base-Backbone interact. energy: -0.371 local terms energy: -102.738669 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -12.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -188.171627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.171627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.171627 (E_RNA) where: Base-Base interactions energy: -105.403 where: short stacking energy: -55.025 Base-Backbone interact. energy: -0.070 local terms energy: -82.698570 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -13.993 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: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -128.495797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.495797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.495797 (E_RNA) where: Base-Base interactions energy: -63.168 where: short stacking energy: -24.035 Base-Backbone interact. energy: -0.209 local terms energy: -65.119069 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: 7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -117.560509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.560509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.560509 (E_RNA) where: Base-Base interactions energy: -38.970 where: short stacking energy: -38.527 Base-Backbone interact. energy: -0.279 local terms energy: -78.310641 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -419.342686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.342686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.342686 (E_RNA) where: Base-Base interactions energy: -307.278 where: short stacking energy: -106.390 Base-Backbone interact. energy: -0.322 local terms energy: -111.742288 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -11.196 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: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -377.088218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.088218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.088218 (E_RNA) where: Base-Base interactions energy: -264.023 where: short stacking energy: -107.351 Base-Backbone interact. energy: -0.469 local terms energy: -112.595991 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -25.331 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: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -314.499983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.499983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.499983 (E_RNA) where: Base-Base interactions energy: -215.692 where: short stacking energy: -71.095 Base-Backbone interact. energy: 2.203 local terms energy: -101.011487 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -13.499 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: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -323.371542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.371542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.371542 (E_RNA) where: Base-Base interactions energy: -213.377 where: short stacking energy: -85.677 Base-Backbone interact. energy: -0.988 local terms energy: -110.904797 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -261.933982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.933982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.933982 (E_RNA) where: Base-Base interactions energy: -166.430 where: short stacking energy: -82.460 Base-Backbone interact. energy: -2.713 local terms energy: -93.795624 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -263.281472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.281472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.281472 (E_RNA) where: Base-Base interactions energy: -167.048 where: short stacking energy: -88.486 Base-Backbone interact. energy: -0.087 local terms energy: -96.252015 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -17.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -237.177964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.177964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.177964 (E_RNA) where: Base-Base interactions energy: -152.195 where: short stacking energy: -69.047 Base-Backbone interact. energy: -0.334 local terms energy: -84.649364 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -13.208 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -195.721120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.721120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.721120 (E_RNA) where: Base-Base interactions energy: -114.339 where: short stacking energy: -62.463 Base-Backbone interact. energy: 0.197 local terms energy: -81.815371 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -118.406104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.406104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.406104 (E_RNA) where: Base-Base interactions energy: -56.745 where: short stacking energy: -52.342 Base-Backbone interact. energy: 4.336 local terms energy: -68.643437 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: 4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.647 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -109.728504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.728504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.728504 (E_RNA) where: Base-Base interactions energy: -46.820 where: short stacking energy: -43.599 Base-Backbone interact. energy: -0.729 local terms energy: -63.292314 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -10.434 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: 5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -418.470156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.470156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.470156 (E_RNA) where: Base-Base interactions energy: -297.492 where: short stacking energy: -108.668 Base-Backbone interact. energy: -0.545 local terms energy: -120.433052 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -392.656902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.656902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.656902 (E_RNA) where: Base-Base interactions energy: -274.908 where: short stacking energy: -111.909 Base-Backbone interact. energy: -0.561 local terms energy: -117.187316 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -326.515258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.515258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.515258 (E_RNA) where: Base-Base interactions energy: -213.852 where: short stacking energy: -102.239 Base-Backbone interact. energy: -0.563 local terms energy: -112.414936 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -338.823936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.823936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.823936 (E_RNA) where: Base-Base interactions energy: -230.698 where: short stacking energy: -82.859 Base-Backbone interact. energy: -0.421 local terms energy: -107.704957 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -247.987364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.987364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.987364 (E_RNA) where: Base-Base interactions energy: -160.553 where: short stacking energy: -61.222 Base-Backbone interact. energy: 1.241 local terms energy: -88.676149 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -16.105 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: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -251.684372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.684372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.684372 (E_RNA) where: Base-Base interactions energy: -148.804 where: short stacking energy: -78.157 Base-Backbone interact. energy: -1.672 local terms energy: -101.208510 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -20.195 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: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -223.413351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.413351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.413351 (E_RNA) where: Base-Base interactions energy: -129.628 where: short stacking energy: -60.986 Base-Backbone interact. energy: 0.070 local terms energy: -93.854914 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -183.976399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.976399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.976399 (E_RNA) where: Base-Base interactions energy: -109.372 where: short stacking energy: -66.027 Base-Backbone interact. energy: -0.357 local terms energy: -80.046501 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -9.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.799 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -117.266303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.266303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.266303 (E_RNA) where: Base-Base interactions energy: -47.151 where: short stacking energy: -47.151 Base-Backbone interact. energy: -0.327 local terms energy: -69.830272 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -10.899 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: 3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -111.529806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.529806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.529806 (E_RNA) where: Base-Base interactions energy: -48.419 where: short stacking energy: -41.930 Base-Backbone interact. energy: -0.122 local terms energy: -63.262882 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -412.014462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.014462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.014462 (E_RNA) where: Base-Base interactions energy: -296.050 where: short stacking energy: -109.237 Base-Backbone interact. energy: -0.357 local terms energy: -116.323425 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -380.504234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.504234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.504234 (E_RNA) where: Base-Base interactions energy: -264.006 where: short stacking energy: -110.039 Base-Backbone interact. energy: -0.223 local terms energy: -116.275128 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -17.399 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: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -320.595842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.595842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.595842 (E_RNA) where: Base-Base interactions energy: -213.399 where: short stacking energy: -93.638 Base-Backbone interact. energy: -1.013 local terms energy: -106.183285 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -305.672249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.672249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.672249 (E_RNA) where: Base-Base interactions energy: -199.584 where: short stacking energy: -75.303 Base-Backbone interact. energy: 0.047 local terms energy: -106.134878 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -249.509918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.509918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.509918 (E_RNA) where: Base-Base interactions energy: -155.471 where: short stacking energy: -77.132 Base-Backbone interact. energy: -0.535 local terms energy: -93.503795 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -10.656 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: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -251.097964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.097964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.097964 (E_RNA) where: Base-Base interactions energy: -149.847 where: short stacking energy: -69.827 Base-Backbone interact. energy: -0.150 local terms energy: -101.101204 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -222.473278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.473278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.473278 (E_RNA) where: Base-Base interactions energy: -134.951 where: short stacking energy: -60.435 Base-Backbone interact. energy: -0.398 local terms energy: -87.400617 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -180.229655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.229655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.229655 (E_RNA) where: Base-Base interactions energy: -98.975 where: short stacking energy: -58.695 Base-Backbone interact. energy: -0.860 local terms energy: -80.394347 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -116.543487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.543487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.543487 (E_RNA) where: Base-Base interactions energy: -39.829 where: short stacking energy: -34.307 Base-Backbone interact. energy: -0.912 local terms energy: -75.802337 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: 1.716 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: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -102.444361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.444361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.444361 (E_RNA) where: Base-Base interactions energy: -30.275 where: short stacking energy: -26.299 Base-Backbone interact. energy: 0.806 local terms energy: -72.975186 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: 3.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -409.091663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.091663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.091663 (E_RNA) where: Base-Base interactions energy: -294.037 where: short stacking energy: -110.386 Base-Backbone interact. energy: -0.358 local terms energy: -114.771403 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -393.762621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.762621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.762621 (E_RNA) where: Base-Base interactions energy: -273.214 where: short stacking energy: -107.403 Base-Backbone interact. energy: -0.241 local terms energy: -120.307732 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -340.553629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.553629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.553629 (E_RNA) where: Base-Base interactions energy: -238.695 where: short stacking energy: -93.563 Base-Backbone interact. energy: 0.784 local terms energy: -103.534236 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -13.964 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: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -282.375075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.375075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.375075 (E_RNA) where: Base-Base interactions energy: -183.790 where: short stacking energy: -88.366 Base-Backbone interact. energy: -0.811 local terms energy: -98.794943 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -18.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -246.048080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.048080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.048080 (E_RNA) where: Base-Base interactions energy: -144.994 where: short stacking energy: -71.182 Base-Backbone interact. energy: -0.077 local terms energy: -100.977505 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -6.039 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: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -249.528072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.528072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.528072 (E_RNA) where: Base-Base interactions energy: -157.030 where: short stacking energy: -66.298 Base-Backbone interact. energy: -0.401 local terms energy: -92.190980 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -9.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -231.844023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.844023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.844023 (E_RNA) where: Base-Base interactions energy: -135.501 where: short stacking energy: -55.779 Base-Backbone interact. energy: -1.226 local terms energy: -95.116966 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -8.743 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: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -190.874993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.874993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.874993 (E_RNA) where: Base-Base interactions energy: -103.170 where: short stacking energy: -41.112 Base-Backbone interact. energy: -0.647 local terms energy: -88.068368 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -3.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -136.337036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.337036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.337036 (E_RNA) where: Base-Base interactions energy: -58.117 where: short stacking energy: -36.658 Base-Backbone interact. energy: -0.786 local terms energy: -79.120009 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: 2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -135.374687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.374687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.374687 (E_RNA) where: Base-Base interactions energy: -51.962 where: short stacking energy: -36.967 Base-Backbone interact. energy: -0.941 local terms energy: -82.577143 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -7.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -410.002288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.002288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.002288 (E_RNA) where: Base-Base interactions energy: -289.640 where: short stacking energy: -112.787 Base-Backbone interact. energy: -0.702 local terms energy: -119.659939 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -383.646696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.646696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.646696 (E_RNA) where: Base-Base interactions energy: -271.666 where: short stacking energy: -100.008 Base-Backbone interact. energy: -0.361 local terms energy: -111.618792 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -315.610347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.610347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.610347 (E_RNA) where: Base-Base interactions energy: -208.772 where: short stacking energy: -84.571 Base-Backbone interact. energy: -1.417 local terms energy: -107.487423 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -15.411 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: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -295.240972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.240972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.240972 (E_RNA) where: Base-Base interactions energy: -197.688 where: short stacking energy: -68.718 Base-Backbone interact. energy: -0.724 local terms energy: -97.028634 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -249.092603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.092603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.092603 (E_RNA) where: Base-Base interactions energy: -151.183 where: short stacking energy: -71.707 Base-Backbone interact. energy: -0.173 local terms energy: -97.736466 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -11.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -233.728300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.728300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.728300 (E_RNA) where: Base-Base interactions energy: -143.685 where: short stacking energy: -67.474 Base-Backbone interact. energy: -0.668 local terms energy: -89.375890 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -12.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -235.517834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.517834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.517834 (E_RNA) where: Base-Base interactions energy: -146.355 where: short stacking energy: -67.308 Base-Backbone interact. energy: -0.086 local terms energy: -89.076922 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -8.150 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: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -190.093768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.093768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.093768 (E_RNA) where: Base-Base interactions energy: -111.937 where: short stacking energy: -64.171 Base-Backbone interact. energy: -0.348 local terms energy: -77.809707 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -8.780 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -135.897415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.897415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.897415 (E_RNA) where: Base-Base interactions energy: -55.926 where: short stacking energy: -27.888 Base-Backbone interact. energy: 0.891 local terms energy: -82.186839 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: 0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -143.777878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.777878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.777878 (E_RNA) where: Base-Base interactions energy: -77.106 where: short stacking energy: -41.061 Base-Backbone interact. energy: -0.334 local terms energy: -66.338488 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -414.046302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.046302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.046302 (E_RNA) where: Base-Base interactions energy: -291.317 where: short stacking energy: -102.811 Base-Backbone interact. energy: 1.253 local terms energy: -123.982540 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -392.380546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.380546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.380546 (E_RNA) where: Base-Base interactions energy: -278.653 where: short stacking energy: -110.158 Base-Backbone interact. energy: -0.527 local terms energy: -113.201074 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -18.753 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -295.582973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.582973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.582973 (E_RNA) where: Base-Base interactions energy: -190.645 where: short stacking energy: -86.113 Base-Backbone interact. energy: 2.241 local terms energy: -107.178870 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -298.473733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.473733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.473733 (E_RNA) where: Base-Base interactions energy: -199.351 where: short stacking energy: -85.850 Base-Backbone interact. energy: -0.238 local terms energy: -98.990719 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -254.921148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.921148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921148 (E_RNA) where: Base-Base interactions energy: -150.857 where: short stacking energy: -75.901 Base-Backbone interact. energy: -0.825 local terms energy: -104.640634 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -269.824212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.824212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.824212 (E_RNA) where: Base-Base interactions energy: -164.927 where: short stacking energy: -80.220 Base-Backbone interact. energy: -0.386 local terms energy: -104.511757 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -231.631417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.631417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.631417 (E_RNA) where: Base-Base interactions energy: -144.694 where: short stacking energy: -70.434 Base-Backbone interact. energy: -1.175 local terms energy: -85.762114 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -12.829 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: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -189.130205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.130205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.130205 (E_RNA) where: Base-Base interactions energy: -95.813 where: short stacking energy: -49.307 Base-Backbone interact. energy: -0.609 local terms energy: -92.708222 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -135.766459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.766459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.766459 (E_RNA) where: Base-Base interactions energy: -58.139 where: short stacking energy: -24.204 Base-Backbone interact. energy: -0.854 local terms energy: -76.773048 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: 4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -168.110553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.110553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.110553 (E_RNA) where: Base-Base interactions energy: -90.071 where: short stacking energy: -41.192 Base-Backbone interact. energy: -0.206 local terms energy: -78.716567 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -411.256658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.256658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.256658 (E_RNA) where: Base-Base interactions energy: -295.124 where: short stacking energy: -109.011 Base-Backbone interact. energy: -0.171 local terms energy: -115.972714 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -397.211992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.211992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.211992 (E_RNA) where: Base-Base interactions energy: -276.619 where: short stacking energy: -103.309 Base-Backbone interact. energy: -0.483 local terms energy: -120.109158 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -18.087 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: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -275.359334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.359334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.359334 (E_RNA) where: Base-Base interactions energy: -170.958 where: short stacking energy: -86.009 Base-Backbone interact. energy: -0.212 local terms energy: -104.189313 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -14.415 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: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -300.279680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.279680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.279680 (E_RNA) where: Base-Base interactions energy: -205.772 where: short stacking energy: -81.362 Base-Backbone interact. energy: -0.226 local terms energy: -94.786222 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -10.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -264.736539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.736539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.736539 (E_RNA) where: Base-Base interactions energy: -164.953 where: short stacking energy: -85.756 Base-Backbone interact. energy: -1.113 local terms energy: -101.486993 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -239.916315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.916315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.916315 (E_RNA) where: Base-Base interactions energy: -138.491 where: short stacking energy: -68.261 Base-Backbone interact. energy: -0.347 local terms energy: -101.826016 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -10.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -230.890921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.890921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.890921 (E_RNA) where: Base-Base interactions energy: -135.908 where: short stacking energy: -68.338 Base-Backbone interact. energy: -0.879 local terms energy: -94.103923 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -11.070 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: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -198.637256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.637256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.637256 (E_RNA) where: Base-Base interactions energy: -122.920 where: short stacking energy: -54.153 Base-Backbone interact. energy: -0.138 local terms energy: -75.579186 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -6.744 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: 341 Temperature: 1.300000 Total energy: -118.438645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.438645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.438645 (E_RNA) where: Base-Base interactions energy: -42.633 where: short stacking energy: -26.638 Base-Backbone interact. energy: -1.173 local terms energy: -74.947791 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -153.323905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.323905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.323905 (E_RNA) where: Base-Base interactions energy: -83.978 where: short stacking energy: -39.365 Base-Backbone interact. energy: 3.598 local terms energy: -74.211468 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -412.163498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.163498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.163498 (E_RNA) where: Base-Base interactions energy: -288.614 where: short stacking energy: -111.318 Base-Backbone interact. energy: -0.276 local terms energy: -123.273425 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -28.887 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: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -401.208443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.208443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.208443 (E_RNA) where: Base-Base interactions energy: -277.307 where: short stacking energy: -107.449 Base-Backbone interact. energy: -0.792 local terms energy: -123.109164 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -324.850458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.850458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.850458 (E_RNA) where: Base-Base interactions energy: -224.597 where: short stacking energy: -87.368 Base-Backbone interact. energy: -0.156 local terms energy: -100.097472 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -12.642 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: 342 Temperature: 1.050000 Total energy: -265.638165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.638165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.638165 (E_RNA) where: Base-Base interactions energy: -167.710 where: short stacking energy: -79.333 Base-Backbone interact. energy: 0.951 local terms energy: -98.909607 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -258.810982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.810982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.810982 (E_RNA) where: Base-Base interactions energy: -159.877 where: short stacking energy: -66.864 Base-Backbone interact. energy: -1.053 local terms energy: -97.880672 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -13.352 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: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -260.997867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.997867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.997867 (E_RNA) where: Base-Base interactions energy: -179.652 where: short stacking energy: -71.270 Base-Backbone interact. energy: -0.379 local terms energy: -81.772412 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -8.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -221.370943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.370943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.370943 (E_RNA) where: Base-Base interactions energy: -136.370 where: short stacking energy: -69.100 Base-Backbone interact. energy: -0.179 local terms energy: -84.821150 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -178.512617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.512617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.512617 (E_RNA) where: Base-Base interactions energy: -110.206 where: short stacking energy: -47.308 Base-Backbone interact. energy: 0.533 local terms energy: -68.839469 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -3.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -164.805546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.805546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.805546 (E_RNA) where: Base-Base interactions energy: -83.755 where: short stacking energy: -52.144 Base-Backbone interact. energy: -1.076 local terms energy: -79.974952 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -123.404316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.404316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.404316 (E_RNA) where: Base-Base interactions energy: -42.747 where: short stacking energy: -42.747 Base-Backbone interact. energy: -1.076 local terms energy: -80.147631 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -404.672691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.672691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.672691 (E_RNA) where: Base-Base interactions energy: -284.169 where: short stacking energy: -109.678 Base-Backbone interact. energy: -0.327 local terms energy: -120.176122 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -26.643 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: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -381.650120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.650120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.650120 (E_RNA) where: Base-Base interactions energy: -263.213 where: short stacking energy: -99.706 Base-Backbone interact. energy: -0.615 local terms energy: -117.821532 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -20.955 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: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -308.425498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.425498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.425498 (E_RNA) where: Base-Base interactions energy: -205.117 where: short stacking energy: -93.299 Base-Backbone interact. energy: -0.422 local terms energy: -102.886357 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -292.543791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.543791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.543791 (E_RNA) where: Base-Base interactions energy: -192.515 where: short stacking energy: -76.202 Base-Backbone interact. energy: -0.713 local terms energy: -99.315721 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -241.480622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.480622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.480622 (E_RNA) where: Base-Base interactions energy: -135.364 where: short stacking energy: -63.422 Base-Backbone interact. energy: -0.113 local terms energy: -106.312276 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -216.751698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.751698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.751698 (E_RNA) where: Base-Base interactions energy: -128.940 where: short stacking energy: -61.201 Base-Backbone interact. energy: -1.434 local terms energy: -86.377710 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -6.854 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: 343 Temperature: 1.200000 Total energy: -243.997168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.997168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.997168 (E_RNA) where: Base-Base interactions energy: -146.259 where: short stacking energy: -66.087 Base-Backbone interact. energy: 1.069 local terms energy: -99.155722 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -10.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -191.016134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.016134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.016134 (E_RNA) where: Base-Base interactions energy: -111.302 where: short stacking energy: -42.449 Base-Backbone interact. energy: 1.139 local terms energy: -80.853062 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -171.771271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.771271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.771271 (E_RNA) where: Base-Base interactions energy: -105.882 where: short stacking energy: -46.304 Base-Backbone interact. energy: -0.425 local terms energy: -65.463310 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: 1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -117.438020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.438020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.438020 (E_RNA) where: Base-Base interactions energy: -42.938 where: short stacking energy: -40.958 Base-Backbone interact. energy: -1.206 local terms energy: -73.293810 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -5.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -417.561618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.561618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.561618 (E_RNA) where: Base-Base interactions energy: -296.750 where: short stacking energy: -113.124 Base-Backbone interact. energy: -0.481 local terms energy: -120.330260 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -396.868210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.868210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.868210 (E_RNA) where: Base-Base interactions energy: -278.560 where: short stacking energy: -109.418 Base-Backbone interact. energy: -0.734 local terms energy: -117.574429 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -301.075003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.075003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.075003 (E_RNA) where: Base-Base interactions energy: -210.044 where: short stacking energy: -86.068 Base-Backbone interact. energy: -0.673 local terms energy: -90.358012 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -13.361 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: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -289.991577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.991577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.991577 (E_RNA) where: Base-Base interactions energy: -195.672 where: short stacking energy: -74.227 Base-Backbone interact. energy: -0.925 local terms energy: -93.394683 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -225.792352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.792352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.792352 (E_RNA) where: Base-Base interactions energy: -127.262 where: short stacking energy: -57.505 Base-Backbone interact. energy: -0.370 local terms energy: -98.750294 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -238.174332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.174332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.174332 (E_RNA) where: Base-Base interactions energy: -139.048 where: short stacking energy: -69.445 Base-Backbone interact. energy: -0.964 local terms energy: -98.710057 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -245.862350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.862350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.862350 (E_RNA) where: Base-Base interactions energy: -160.324 where: short stacking energy: -68.212 Base-Backbone interact. energy: -0.118 local terms energy: -86.142293 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -187.553176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.553176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.553176 (E_RNA) where: Base-Base interactions energy: -102.838 where: short stacking energy: -51.434 Base-Backbone interact. energy: -1.544 local terms energy: -83.171038 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -5.143 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: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -121.494672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.494672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.494672 (E_RNA) where: Base-Base interactions energy: -54.609 where: short stacking energy: -36.942 Base-Backbone interact. energy: -0.728 local terms energy: -66.158365 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: 0.348 tors. eta vs tors. theta energy: 0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -160.247290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.247290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.247290 (E_RNA) where: Base-Base interactions energy: -80.688 where: short stacking energy: -36.676 Base-Backbone interact. energy: -1.012 local terms energy: -78.547043 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -2.753 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: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -424.794270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.794270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.794270 (E_RNA) where: Base-Base interactions energy: -291.864 where: short stacking energy: -115.000 Base-Backbone interact. energy: -0.377 local terms energy: -132.552948 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -390.318356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.318356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.318356 (E_RNA) where: Base-Base interactions energy: -264.019 where: short stacking energy: -108.264 Base-Backbone interact. energy: -0.522 local terms energy: -125.777017 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -29.236 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: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -300.094165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.094165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.094165 (E_RNA) where: Base-Base interactions energy: -195.233 where: short stacking energy: -72.704 Base-Backbone interact. energy: -0.324 local terms energy: -104.536459 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -256.626164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.626164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.626164 (E_RNA) where: Base-Base interactions energy: -155.054 where: short stacking energy: -81.892 Base-Backbone interact. energy: -1.195 local terms energy: -101.557571 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -225.042712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.042712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.042712 (E_RNA) where: Base-Base interactions energy: -133.632 where: short stacking energy: -73.161 Base-Backbone interact. energy: -0.073 local terms energy: -91.337952 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -14.810 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: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -227.200941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.200941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.200941 (E_RNA) where: Base-Base interactions energy: -137.769 where: short stacking energy: -66.582 Base-Backbone interact. energy: -0.429 local terms energy: -89.003732 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -9.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -232.145929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.145929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.145929 (E_RNA) where: Base-Base interactions energy: -136.552 where: short stacking energy: -67.897 Base-Backbone interact. energy: -0.097 local terms energy: -95.496882 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -209.304055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.304055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.304055 (E_RNA) where: Base-Base interactions energy: -134.721 where: short stacking energy: -51.200 Base-Backbone interact. energy: -0.768 local terms energy: -73.815009 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -118.084695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.084695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.084695 (E_RNA) where: Base-Base interactions energy: -39.937 where: short stacking energy: -36.944 Base-Backbone interact. energy: 0.739 local terms energy: -78.886445 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -3.216 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: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -162.526565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.526565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.526565 (E_RNA) where: Base-Base interactions energy: -95.141 where: short stacking energy: -43.917 Base-Backbone interact. energy: 1.408 local terms energy: -69.369637 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: 2.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -402.251480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.251480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.251480 (E_RNA) where: Base-Base interactions energy: -282.774 where: short stacking energy: -111.180 Base-Backbone interact. energy: -0.101 local terms energy: -119.376366 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -415.912614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.912614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.912614 (E_RNA) where: Base-Base interactions energy: -300.310 where: short stacking energy: -120.416 Base-Backbone interact. energy: -0.304 local terms energy: -115.546619 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -15.652 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: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -298.268527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.268527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.268527 (E_RNA) where: Base-Base interactions energy: -195.828 where: short stacking energy: -90.717 Base-Backbone interact. energy: -1.376 local terms energy: -101.064817 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -260.372106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.372106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.372106 (E_RNA) where: Base-Base interactions energy: -157.734 where: short stacking energy: -77.756 Base-Backbone interact. energy: -0.158 local terms energy: -102.921768 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -219.224906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.224906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.224906 (E_RNA) where: Base-Base interactions energy: -119.581 where: short stacking energy: -65.924 Base-Backbone interact. energy: -0.196 local terms energy: -99.447167 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -17.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -263.380724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.380724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.380724 (E_RNA) where: Base-Base interactions energy: -159.089 where: short stacking energy: -88.062 Base-Backbone interact. energy: -0.148 local terms energy: -105.787958 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -217.741195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.741195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.741195 (E_RNA) where: Base-Base interactions energy: -130.120 where: short stacking energy: -61.953 Base-Backbone interact. energy: 0.158 local terms energy: -87.778976 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -9.281 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: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -221.302538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.302538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.302538 (E_RNA) where: Base-Base interactions energy: -139.396 where: short stacking energy: -56.743 Base-Backbone interact. energy: -0.271 local terms energy: -82.986571 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -182.673475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.673475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.673475 (E_RNA) where: Base-Base interactions energy: -95.621 where: short stacking energy: -53.441 Base-Backbone interact. energy: 0.579 local terms energy: -88.749312 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -13.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -140.243766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.243766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.243766 (E_RNA) where: Base-Base interactions energy: -71.399 where: short stacking energy: -53.182 Base-Backbone interact. energy: -1.310 local terms energy: -67.535241 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: 1.845 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: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -405.592991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.592991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.592991 (E_RNA) where: Base-Base interactions energy: -277.867 where: short stacking energy: -114.676 Base-Backbone interact. energy: -0.097 local terms energy: -127.629392 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -397.593900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.593900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.593900 (E_RNA) where: Base-Base interactions energy: -279.815 where: short stacking energy: -99.704 Base-Backbone interact. energy: -1.617 local terms energy: -116.161943 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -14.168 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: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -301.296193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.296193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.296193 (E_RNA) where: Base-Base interactions energy: -196.718 where: short stacking energy: -81.678 Base-Backbone interact. energy: 0.274 local terms energy: -104.852068 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -21.367 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: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -225.771265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.771265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.771265 (E_RNA) where: Base-Base interactions energy: -129.787 where: short stacking energy: -69.507 Base-Backbone interact. energy: -0.262 local terms energy: -98.515386 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -11.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.793 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -274.816075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.816075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.816075 (E_RNA) where: Base-Base interactions energy: -175.105 where: short stacking energy: -76.323 Base-Backbone interact. energy: 0.189 local terms energy: -100.644998 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -237.980179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.980179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.980179 (E_RNA) where: Base-Base interactions energy: -138.806 where: short stacking energy: -71.325 Base-Backbone interact. energy: 0.674 local terms energy: -99.848422 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -10.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -243.180235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.180235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.180235 (E_RNA) where: Base-Base interactions energy: -156.183 where: short stacking energy: -74.023 Base-Backbone interact. energy: 0.687 local terms energy: -88.396577 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -11.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -186.582099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.582099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.582099 (E_RNA) where: Base-Base interactions energy: -106.416 where: short stacking energy: -58.030 Base-Backbone interact. energy: -0.633 local terms energy: -79.532907 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -6.926 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: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -208.182151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.182151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.182151 (E_RNA) where: Base-Base interactions energy: -126.861 where: short stacking energy: -59.819 Base-Backbone interact. energy: -1.072 local terms energy: -80.470380 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -5.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -119.702063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.702063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.702063 (E_RNA) where: Base-Base interactions energy: -56.339 where: short stacking energy: -47.167 Base-Backbone interact. energy: -1.286 local terms energy: -62.077664 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: 1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -428.366114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.366114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.366114 (E_RNA) where: Base-Base interactions energy: -299.434 where: short stacking energy: -109.027 Base-Backbone interact. energy: -0.294 local terms energy: -128.637157 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -405.281379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.281379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.281379 (E_RNA) where: Base-Base interactions energy: -281.647 where: short stacking energy: -117.660 Base-Backbone interact. energy: -0.046 local terms energy: -123.588297 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -30.770 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: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -281.374622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.374622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.374622 (E_RNA) where: Base-Base interactions energy: -173.111 where: short stacking energy: -67.922 Base-Backbone interact. energy: -0.299 local terms energy: -107.964639 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -233.246483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.246483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.246483 (E_RNA) where: Base-Base interactions energy: -135.890 where: short stacking energy: -88.861 Base-Backbone interact. energy: 2.137 local terms energy: -99.880833 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -233.873478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.873478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.873478 (E_RNA) where: Base-Base interactions energy: -145.199 where: short stacking energy: -71.517 Base-Backbone interact. energy: 1.281 local terms energy: -89.955381 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -10.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -238.603392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.603392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.603392 (E_RNA) where: Base-Base interactions energy: -150.737 where: short stacking energy: -73.283 Base-Backbone interact. energy: -1.338 local terms energy: -86.528394 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -11.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -235.218802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.218802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.218802 (E_RNA) where: Base-Base interactions energy: -140.945 where: short stacking energy: -50.888 Base-Backbone interact. energy: -0.717 local terms energy: -94.131859 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -190.795160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.795160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.795160 (E_RNA) where: Base-Base interactions energy: -111.724 where: short stacking energy: -59.490 Base-Backbone interact. energy: 0.758 local terms energy: -79.829092 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -14.641 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -185.075271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.075271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.075271 (E_RNA) where: Base-Base interactions energy: -105.095 where: short stacking energy: -47.592 Base-Backbone interact. energy: 1.403 local terms energy: -83.359944 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -11.086 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: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -116.353632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.353632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.353632 (E_RNA) where: Base-Base interactions energy: -38.581 where: short stacking energy: -32.940 Base-Backbone interact. energy: 0.013 local terms energy: -77.785722 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -3.778 tors. eta vs tors. theta energy: -1.775 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: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -411.598402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.598402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.598402 (E_RNA) where: Base-Base interactions energy: -279.216 where: short stacking energy: -112.304 Base-Backbone interact. energy: -0.959 local terms energy: -131.423839 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -396.672498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.672498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.672498 (E_RNA) where: Base-Base interactions energy: -275.180 where: short stacking energy: -99.405 Base-Backbone interact. energy: 1.432 local terms energy: -122.924534 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -291.608362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.608362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.608362 (E_RNA) where: Base-Base interactions energy: -182.247 where: short stacking energy: -81.947 Base-Backbone interact. energy: 2.530 local terms energy: -111.891015 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -262.522627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.522627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.522627 (E_RNA) where: Base-Base interactions energy: -166.126 where: short stacking energy: -75.670 Base-Backbone interact. energy: -0.313 local terms energy: -96.083961 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -12.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -208.504905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.504905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.504905 (E_RNA) where: Base-Base interactions energy: -117.413 where: short stacking energy: -68.176 Base-Backbone interact. energy: -0.271 local terms energy: -90.820530 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -12.872 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: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -233.897723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.897723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.897723 (E_RNA) where: Base-Base interactions energy: -141.334 where: short stacking energy: -67.866 Base-Backbone interact. energy: -1.100 local terms energy: -91.463909 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -10.550 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: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -241.843905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.843905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.843905 (E_RNA) where: Base-Base interactions energy: -156.367 where: short stacking energy: -57.565 Base-Backbone interact. energy: 0.179 local terms energy: -85.656227 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -9.915 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: 349 Temperature: 1.250000 Total energy: -187.666430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.666430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.666430 (E_RNA) where: Base-Base interactions energy: -102.516 where: short stacking energy: -56.425 Base-Backbone interact. energy: -0.268 local terms energy: -88.058217 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -190.414304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.414304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.414304 (E_RNA) where: Base-Base interactions energy: -104.695 where: short stacking energy: -52.421 Base-Backbone interact. energy: -0.101 local terms energy: -86.481873 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -125.135165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.135165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.135165 (E_RNA) where: Base-Base interactions energy: -59.906 where: short stacking energy: -38.576 Base-Backbone interact. energy: -0.595 local terms energy: -66.520369 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: 1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -424.803375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.803375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.803375 (E_RNA) where: Base-Base interactions energy: -301.103 where: short stacking energy: -117.297 Base-Backbone interact. energy: 0.559 local terms energy: -124.259155 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -34.433 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: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -376.347864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.347864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.347864 (E_RNA) where: Base-Base interactions energy: -265.831 where: short stacking energy: -97.088 Base-Backbone interact. energy: -0.211 local terms energy: -110.305315 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -22.675 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: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -302.504815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.504815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.504815 (E_RNA) where: Base-Base interactions energy: -192.715 where: short stacking energy: -90.122 Base-Backbone interact. energy: -0.552 local terms energy: -110.528170 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -261.154671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.154671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.154671 (E_RNA) where: Base-Base interactions energy: -165.691 where: short stacking energy: -80.304 Base-Backbone interact. energy: -0.430 local terms energy: -95.033524 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -243.266253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.266253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.266253 (E_RNA) where: Base-Base interactions energy: -149.692 where: short stacking energy: -69.427 Base-Backbone interact. energy: -1.522 local terms energy: -92.052810 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -13.223 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: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -198.386870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.386870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.386870 (E_RNA) where: Base-Base interactions energy: -107.873 where: short stacking energy: -55.384 Base-Backbone interact. energy: -0.207 local terms energy: -90.306263 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -8.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -240.028313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.028313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.028313 (E_RNA) where: Base-Base interactions energy: -149.524 where: short stacking energy: -66.091 Base-Backbone interact. energy: -0.288 local terms energy: -91.483074 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -11.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -180.572366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.572366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.572366 (E_RNA) where: Base-Base interactions energy: -91.199 where: short stacking energy: -40.665 Base-Backbone interact. energy: -0.929 local terms energy: -89.074354 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -203.342423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.342423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.342423 (E_RNA) where: Base-Base interactions energy: -104.458 where: short stacking energy: -61.680 Base-Backbone interact. energy: -0.148 local terms energy: -98.735806 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -16.205 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: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -113.131207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.131207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.131207 (E_RNA) where: Base-Base interactions energy: -32.718 where: short stacking energy: -25.332 Base-Backbone interact. energy: -0.209 local terms energy: -80.204053 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: 2.908 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: 351 Temperature: 0.900000 Total energy: -420.668648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.668648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.668648 (E_RNA) where: Base-Base interactions energy: -296.070 where: short stacking energy: -117.563 Base-Backbone interact. energy: 0.880 local terms energy: -125.726594 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -393.733311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.733311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.733311 (E_RNA) where: Base-Base interactions energy: -274.114 where: short stacking energy: -108.306 Base-Backbone interact. energy: -0.112 local terms energy: -119.507437 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -13.599 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: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -314.226289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.226289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.226289 (E_RNA) where: Base-Base interactions energy: -201.392 where: short stacking energy: -95.932 Base-Backbone interact. energy: 2.512 local terms energy: -115.346013 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -21.564 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: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -260.072037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.072037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.072037 (E_RNA) where: Base-Base interactions energy: -173.946 where: short stacking energy: -66.429 Base-Backbone interact. energy: -0.492 local terms energy: -85.633928 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -11.835 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: 351 Temperature: 1.100000 Total energy: -240.890556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.890556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.890556 (E_RNA) where: Base-Base interactions energy: -147.661 where: short stacking energy: -57.917 Base-Backbone interact. energy: 0.331 local terms energy: -93.560604 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -10.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -257.508524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.508524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.508524 (E_RNA) where: Base-Base interactions energy: -169.343 where: short stacking energy: -69.949 Base-Backbone interact. energy: 0.644 local terms energy: -88.809173 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -203.949949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.949949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.949949 (E_RNA) where: Base-Base interactions energy: -109.405 where: short stacking energy: -70.139 Base-Backbone interact. energy: -0.269 local terms energy: -95.768523 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -18.466 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: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -199.284951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.284951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.284951 (E_RNA) where: Base-Base interactions energy: -111.270 where: short stacking energy: -62.205 Base-Backbone interact. energy: 3.972 local terms energy: -91.987720 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -11.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -185.663585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.663585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.663585 (E_RNA) where: Base-Base interactions energy: -110.848 where: short stacking energy: -54.363 Base-Backbone interact. energy: -0.173 local terms energy: -74.642403 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -103.619675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.619675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.619675 (E_RNA) where: Base-Base interactions energy: -36.074 where: short stacking energy: -36.074 Base-Backbone interact. energy: -0.152 local terms energy: -67.714568 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -3.246 tors. eta vs tors. theta energy: -0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -413.022000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.022000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.022000 (E_RNA) where: Base-Base interactions energy: -281.884 where: short stacking energy: -115.177 Base-Backbone interact. energy: -0.693 local terms energy: -130.445426 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -18.713 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: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -411.235272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.235272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.235272 (E_RNA) where: Base-Base interactions energy: -292.227 where: short stacking energy: -108.790 Base-Backbone interact. energy: 0.064 local terms energy: -119.072110 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -28.723 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -317.297658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.297658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.297658 (E_RNA) where: Base-Base interactions energy: -199.454 where: short stacking energy: -90.911 Base-Backbone interact. energy: 0.164 local terms energy: -118.008319 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -23.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -262.079675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.079675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.079675 (E_RNA) where: Base-Base interactions energy: -166.403 where: short stacking energy: -81.814 Base-Backbone interact. energy: -2.106 local terms energy: -93.570117 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -262.273070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.273070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.273070 (E_RNA) where: Base-Base interactions energy: -166.479 where: short stacking energy: -71.960 Base-Backbone interact. energy: -0.477 local terms energy: -95.317547 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -14.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -250.755753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.755753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.755753 (E_RNA) where: Base-Base interactions energy: -168.477 where: short stacking energy: -74.931 Base-Backbone interact. energy: -1.246 local terms energy: -81.033181 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -11.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -225.585852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.585852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.585852 (E_RNA) where: Base-Base interactions energy: -142.405 where: short stacking energy: -67.429 Base-Backbone interact. energy: -0.705 local terms energy: -82.635742 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -3.524 tors. eta vs tors. theta energy: -10.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -228.899494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.899494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.899494 (E_RNA) where: Base-Base interactions energy: -140.338 where: short stacking energy: -61.673 Base-Backbone interact. energy: 0.375 local terms energy: -88.937324 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -170.623497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.623497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.623497 (E_RNA) where: Base-Base interactions energy: -103.564 where: short stacking energy: -49.454 Base-Backbone interact. energy: -0.479 local terms energy: -66.580407 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -153.362568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.362568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.362568 (E_RNA) where: Base-Base interactions energy: -92.827 where: short stacking energy: -43.321 Base-Backbone interact. energy: -0.564 local terms energy: -61.373901 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -0.770 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: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -409.604111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.604111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.604111 (E_RNA) where: Base-Base interactions energy: -275.205 where: short stacking energy: -113.317 Base-Backbone interact. energy: -0.098 local terms energy: -134.300837 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -33.929 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: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -400.209361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.209361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.209361 (E_RNA) where: Base-Base interactions energy: -275.592 where: short stacking energy: -113.178 Base-Backbone interact. energy: 0.343 local terms energy: -124.960085 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -20.379 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: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -308.684376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.684376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.684376 (E_RNA) where: Base-Base interactions energy: -204.383 where: short stacking energy: -95.894 Base-Backbone interact. energy: -0.140 local terms energy: -105.708366 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -17.664 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: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -259.251402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.251402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.251402 (E_RNA) where: Base-Base interactions energy: -155.777 where: short stacking energy: -80.372 Base-Backbone interact. energy: -0.778 local terms energy: -102.696355 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -11.484 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: 353 Temperature: 1.100000 Total energy: -254.921665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.921665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921665 (E_RNA) where: Base-Base interactions energy: -154.876 where: short stacking energy: -70.809 Base-Backbone interact. energy: -0.458 local terms energy: -99.587221 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -16.306 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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -241.963138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.963138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.963138 (E_RNA) where: Base-Base interactions energy: -143.445 where: short stacking energy: -59.939 Base-Backbone interact. energy: -0.945 local terms energy: -97.573523 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -11.446 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: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -226.953812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.953812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.953812 (E_RNA) where: Base-Base interactions energy: -126.884 where: short stacking energy: -76.916 Base-Backbone interact. energy: -0.002 local terms energy: -100.068463 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -19.451 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: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -250.547257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.547257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.547257 (E_RNA) where: Base-Base interactions energy: -155.907 where: short stacking energy: -75.463 Base-Backbone interact. energy: -0.132 local terms energy: -94.508251 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -121.985075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.985075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.985075 (E_RNA) where: Base-Base interactions energy: -40.941 where: short stacking energy: -28.661 Base-Backbone interact. energy: -0.741 local terms energy: -80.302583 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -120.146679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.146679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.146679 (E_RNA) where: Base-Base interactions energy: -52.760 where: short stacking energy: -37.024 Base-Backbone interact. energy: 0.610 local terms energy: -68.874097 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -411.191392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.191392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.191392 (E_RNA) where: Base-Base interactions energy: -277.971 where: short stacking energy: -117.262 Base-Backbone interact. energy: -0.546 local terms energy: -132.674928 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -34.929 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: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -395.744092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.744092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.744092 (E_RNA) where: Base-Base interactions energy: -280.032 where: short stacking energy: -111.035 Base-Backbone interact. energy: -0.089 local terms energy: -115.622569 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -314.885482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.885482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.885482 (E_RNA) where: Base-Base interactions energy: -199.620 where: short stacking energy: -96.906 Base-Backbone interact. energy: -0.030 local terms energy: -118.545980 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -270.162478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.162478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.162478 (E_RNA) where: Base-Base interactions energy: -173.343 where: short stacking energy: -75.960 Base-Backbone interact. energy: -0.258 local terms energy: -96.643296 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -238.856356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.856356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.856356 (E_RNA) where: Base-Base interactions energy: -142.297 where: short stacking energy: -62.972 Base-Backbone interact. energy: -0.403 local terms energy: -97.015140 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -219.189049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.189049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.189049 (E_RNA) where: Base-Base interactions energy: -123.836 where: short stacking energy: -71.167 Base-Backbone interact. energy: -0.971 local terms energy: -94.382456 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -239.407792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.407792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.407792 (E_RNA) where: Base-Base interactions energy: -154.652 where: short stacking energy: -79.126 Base-Backbone interact. energy: 0.458 local terms energy: -85.213594 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -10.997 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: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -222.432069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.432069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.432069 (E_RNA) where: Base-Base interactions energy: -134.097 where: short stacking energy: -66.862 Base-Backbone interact. energy: -0.905 local terms energy: -88.734597 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -117.976577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.976577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.976577 (E_RNA) where: Base-Base interactions energy: -42.403 where: short stacking energy: -36.601 Base-Backbone interact. energy: -0.389 local terms energy: -75.193007 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: 4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -123.273238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.273238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.273238 (E_RNA) where: Base-Base interactions energy: -47.437 where: short stacking energy: -39.965 Base-Backbone interact. energy: -0.146 local terms energy: -75.689733 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: 2.104 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: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -417.774681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.774681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.774681 (E_RNA) where: Base-Base interactions energy: -288.856 where: short stacking energy: -117.948 Base-Backbone interact. energy: -0.126 local terms energy: -128.792777 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -409.591087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.591087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.591087 (E_RNA) where: Base-Base interactions energy: -280.940 where: short stacking energy: -108.276 Base-Backbone interact. energy: -0.052 local terms energy: -128.599058 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -34.564 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: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -293.957969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.957969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.957969 (E_RNA) where: Base-Base interactions energy: -194.529 where: short stacking energy: -73.505 Base-Backbone interact. energy: 0.010 local terms energy: -100.231296 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -18.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -267.443722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.443722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.443722 (E_RNA) where: Base-Base interactions energy: -170.929 where: short stacking energy: -75.221 Base-Backbone interact. energy: 2.874 local terms energy: -99.510293 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -9.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -259.380258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.380258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.380258 (E_RNA) where: Base-Base interactions energy: -177.288 where: short stacking energy: -81.509 Base-Backbone interact. energy: 4.592 local terms energy: -86.684578 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -11.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -214.203070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.203070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.203070 (E_RNA) where: Base-Base interactions energy: -112.660 where: short stacking energy: -63.848 Base-Backbone interact. energy: -0.420 local terms energy: -101.160471 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -238.714513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.714513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.714513 (E_RNA) where: Base-Base interactions energy: -153.838 where: short stacking energy: -62.931 Base-Backbone interact. energy: 1.574 local terms energy: -87.136384 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -14.982 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: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -219.085665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.085665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.085665 (E_RNA) where: Base-Base interactions energy: -131.410 where: short stacking energy: -65.380 Base-Backbone interact. energy: -0.341 local terms energy: -87.333938 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -128.356323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.356323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.356323 (E_RNA) where: Base-Base interactions energy: -45.538 where: short stacking energy: -41.163 Base-Backbone interact. energy: -0.409 local terms energy: -82.409400 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -119.763513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.763513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.763513 (E_RNA) where: Base-Base interactions energy: -44.981 where: short stacking energy: -44.981 Base-Backbone interact. energy: -0.282 local terms energy: -74.501120 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -5.700 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: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -408.488567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.488567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.488567 (E_RNA) where: Base-Base interactions energy: -285.050 where: short stacking energy: -111.546 Base-Backbone interact. energy: -0.251 local terms energy: -123.187092 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -379.399553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.399553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.399553 (E_RNA) where: Base-Base interactions energy: -266.304 where: short stacking energy: -96.689 Base-Backbone interact. energy: -0.248 local terms energy: -112.847728 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -269.599086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.599086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.599086 (E_RNA) where: Base-Base interactions energy: -172.291 where: short stacking energy: -79.200 Base-Backbone interact. energy: -0.281 local terms energy: -98.234183 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -12.463 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: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -281.804163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.804163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.804163 (E_RNA) where: Base-Base interactions energy: -179.529 where: short stacking energy: -72.273 Base-Backbone interact. energy: -0.345 local terms energy: -102.631329 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -10.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -249.888808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.888808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.888808 (E_RNA) where: Base-Base interactions energy: -158.300 where: short stacking energy: -70.691 Base-Backbone interact. energy: -1.342 local terms energy: -92.038036 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -217.435206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.435206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.435206 (E_RNA) where: Base-Base interactions energy: -119.835 where: short stacking energy: -73.478 Base-Backbone interact. energy: -0.131 local terms energy: -98.178564 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -13.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -248.634116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.634116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.634116 (E_RNA) where: Base-Base interactions energy: -167.804 where: short stacking energy: -77.304 Base-Backbone interact. energy: -0.273 local terms energy: -80.558038 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -16.571 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: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -227.265330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.265330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.265330 (E_RNA) where: Base-Base interactions energy: -140.194 where: short stacking energy: -55.723 Base-Backbone interact. energy: 0.356 local terms energy: -87.427517 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -110.127483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.127483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.127483 (E_RNA) where: Base-Base interactions energy: -38.819 where: short stacking energy: -35.309 Base-Backbone interact. energy: -0.195 local terms energy: -71.113553 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: 2.254 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: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -111.760838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.760838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.760838 (E_RNA) where: Base-Base interactions energy: -38.059 where: short stacking energy: -27.340 Base-Backbone interact. energy: 1.355 local terms energy: -75.057564 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: 2.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -403.916967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.916967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.916967 (E_RNA) where: Base-Base interactions energy: -278.215 where: short stacking energy: -112.568 Base-Backbone interact. energy: -0.698 local terms energy: -125.004145 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -409.885052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.885052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.885052 (E_RNA) where: Base-Base interactions energy: -277.806 where: short stacking energy: -108.237 Base-Backbone interact. energy: -0.053 local terms energy: -132.026167 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -270.201212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.201212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.201212 (E_RNA) where: Base-Base interactions energy: -176.873 where: short stacking energy: -76.076 Base-Backbone interact. energy: -0.207 local terms energy: -93.883861 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -272.607432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.607432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.607432 (E_RNA) where: Base-Base interactions energy: -180.092 where: short stacking energy: -72.656 Base-Backbone interact. energy: 0.040 local terms energy: -92.554780 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -12.434 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: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -277.088659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.088659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.088659 (E_RNA) where: Base-Base interactions energy: -182.498 where: short stacking energy: -74.552 Base-Backbone interact. energy: 0.735 local terms energy: -95.326144 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -15.614 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: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -247.998588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.998588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.998588 (E_RNA) where: Base-Base interactions energy: -153.808 where: short stacking energy: -62.763 Base-Backbone interact. energy: -0.861 local terms energy: -93.330204 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -8.942 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: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -233.091157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.091157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.091157 (E_RNA) where: Base-Base interactions energy: -140.528 where: short stacking energy: -66.154 Base-Backbone interact. energy: 0.793 local terms energy: -94.442785 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -16.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -227.669727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.669727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.669727 (E_RNA) where: Base-Base interactions energy: -135.010 where: short stacking energy: -64.145 Base-Backbone interact. energy: -0.452 local terms energy: -93.386803 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -9.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -124.867321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.867321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.867321 (E_RNA) where: Base-Base interactions energy: -52.686 where: short stacking energy: -41.451 Base-Backbone interact. energy: -0.190 local terms energy: -73.668696 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -3.528 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -103.794911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.794911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.794911 (E_RNA) where: Base-Base interactions energy: -34.950 where: short stacking energy: -34.472 Base-Backbone interact. energy: -0.048 local terms energy: -68.796247 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -7.283 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: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -426.973978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.973978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.973978 (E_RNA) where: Base-Base interactions energy: -293.359 where: short stacking energy: -115.080 Base-Backbone interact. energy: -0.044 local terms energy: -133.570966 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -417.019910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.019910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.019910 (E_RNA) where: Base-Base interactions energy: -287.484 where: short stacking energy: -113.818 Base-Backbone interact. energy: -0.641 local terms energy: -128.895178 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -308.442746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.442746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.442746 (E_RNA) where: Base-Base interactions energy: -200.274 where: short stacking energy: -75.194 Base-Backbone interact. energy: -0.209 local terms energy: -108.119691 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -262.961440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.961440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.961440 (E_RNA) where: Base-Base interactions energy: -155.135 where: short stacking energy: -79.769 Base-Backbone interact. energy: -0.618 local terms energy: -107.208929 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -230.983967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.983967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.983967 (E_RNA) where: Base-Base interactions energy: -145.792 where: short stacking energy: -73.568 Base-Backbone interact. energy: -0.217 local terms energy: -84.974375 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -12.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -251.699113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.699113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.699113 (E_RNA) where: Base-Base interactions energy: -161.173 where: short stacking energy: -61.449 Base-Backbone interact. energy: -0.514 local terms energy: -90.012410 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -10.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -231.559308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.559308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.559308 (E_RNA) where: Base-Base interactions energy: -150.300 where: short stacking energy: -65.407 Base-Backbone interact. energy: -0.461 local terms energy: -80.798573 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -221.835205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.835205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.835205 (E_RNA) where: Base-Base interactions energy: -141.064 where: short stacking energy: -56.557 Base-Backbone interact. energy: -0.256 local terms energy: -80.515159 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -122.093234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.093234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.093234 (E_RNA) where: Base-Base interactions energy: -38.573 where: short stacking energy: -38.573 Base-Backbone interact. energy: 0.573 local terms energy: -85.120032 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -124.876762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.876762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.876762 (E_RNA) where: Base-Base interactions energy: -61.604 where: short stacking energy: -28.229 Base-Backbone interact. energy: -0.794 local terms energy: -62.478076 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: 7.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -417.201802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.201802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.201802 (E_RNA) where: Base-Base interactions energy: -286.506 where: short stacking energy: -119.934 Base-Backbone interact. energy: -0.186 local terms energy: -130.510316 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -419.477451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.477451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.477451 (E_RNA) where: Base-Base interactions energy: -288.444 where: short stacking energy: -119.352 Base-Backbone interact. energy: -0.435 local terms energy: -131.082221 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -305.691218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.691218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.691218 (E_RNA) where: Base-Base interactions energy: -199.151 where: short stacking energy: -84.678 Base-Backbone interact. energy: -1.500 local terms energy: -105.039815 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -17.399 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -249.826521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.826521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.826521 (E_RNA) where: Base-Base interactions energy: -161.325 where: short stacking energy: -77.503 Base-Backbone interact. energy: -0.149 local terms energy: -88.451079 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -15.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -274.748475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.748475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.748475 (E_RNA) where: Base-Base interactions energy: -174.274 where: short stacking energy: -80.276 Base-Backbone interact. energy: -0.516 local terms energy: -99.957931 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -12.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -266.871600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.871600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.871600 (E_RNA) where: Base-Base interactions energy: -169.995 where: short stacking energy: -87.113 Base-Backbone interact. energy: 0.272 local terms energy: -97.147729 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -215.938675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.938675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.938675 (E_RNA) where: Base-Base interactions energy: -132.747 where: short stacking energy: -53.664 Base-Backbone interact. energy: -0.417 local terms energy: -82.774953 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -226.937966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.937966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.937966 (E_RNA) where: Base-Base interactions energy: -146.956 where: short stacking energy: -65.505 Base-Backbone interact. energy: -1.140 local terms energy: -78.841537 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -125.364916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.364916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.364916 (E_RNA) where: Base-Base interactions energy: -59.747 where: short stacking energy: -48.709 Base-Backbone interact. energy: -0.067 local terms energy: -66.276540 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -110.228212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.228212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.228212 (E_RNA) where: Base-Base interactions energy: -35.338 where: short stacking energy: -34.928 Base-Backbone interact. energy: -0.365 local terms energy: -76.656918 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -407.187399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.187399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.187399 (E_RNA) where: Base-Base interactions energy: -279.591 where: short stacking energy: -114.457 Base-Backbone interact. energy: -0.119 local terms energy: -127.793643 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -393.956965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.956965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.956965 (E_RNA) where: Base-Base interactions energy: -274.743 where: short stacking energy: -105.575 Base-Backbone interact. energy: -0.102 local terms energy: -119.111699 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -280.550597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.550597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.550597 (E_RNA) where: Base-Base interactions energy: -178.678 where: short stacking energy: -84.615 Base-Backbone interact. energy: 1.414 local terms energy: -103.285990 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -292.311650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.311650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.311650 (E_RNA) where: Base-Base interactions energy: -196.003 where: short stacking energy: -80.478 Base-Backbone interact. energy: -0.483 local terms energy: -95.824866 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -272.144110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.144110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.144110 (E_RNA) where: Base-Base interactions energy: -185.769 where: short stacking energy: -67.796 Base-Backbone interact. energy: 0.249 local terms energy: -87.375196 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -240.505652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.505652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.505652 (E_RNA) where: Base-Base interactions energy: -148.675 where: short stacking energy: -70.109 Base-Backbone interact. energy: -0.113 local terms energy: -93.741595 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -13.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -233.233967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.233967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.233967 (E_RNA) where: Base-Base interactions energy: -132.503 where: short stacking energy: -63.904 Base-Backbone interact. energy: -0.674 local terms energy: -100.056708 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -9.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -219.926678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.926678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.926678 (E_RNA) where: Base-Base interactions energy: -136.396 where: short stacking energy: -66.918 Base-Backbone interact. energy: 0.004 local terms energy: -83.535247 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -9.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -122.622579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.622579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.622579 (E_RNA) where: Base-Base interactions energy: -46.629 where: short stacking energy: -34.562 Base-Backbone interact. energy: -1.494 local terms energy: -74.499170 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -114.541221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.541221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.541221 (E_RNA) where: Base-Base interactions energy: -47.178 where: short stacking energy: -35.767 Base-Backbone interact. energy: -0.563 local terms energy: -66.849878 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: 1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -409.883163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.883163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.883163 (E_RNA) where: Base-Base interactions energy: -287.674 where: short stacking energy: -116.025 Base-Backbone interact. energy: 1.405 local terms energy: -126.308469 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -407.025554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.025554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.025554 (E_RNA) where: Base-Base interactions energy: -280.118 where: short stacking energy: -116.034 Base-Backbone interact. energy: -0.087 local terms energy: -126.820276 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -280.332840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.332840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.332840 (E_RNA) where: Base-Base interactions energy: -185.439 where: short stacking energy: -67.699 Base-Backbone interact. energy: -0.301 local terms energy: -95.336867 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -10.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -319.798884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.798884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.798884 (E_RNA) where: Base-Base interactions energy: -218.107 where: short stacking energy: -94.540 Base-Backbone interact. energy: 0.685 local terms energy: -102.376794 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -19.775 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: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -270.890623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.890623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.890623 (E_RNA) where: Base-Base interactions energy: -168.416 where: short stacking energy: -85.384 Base-Backbone interact. energy: 0.464 local terms energy: -102.938015 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -12.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -253.345551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.345551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.345551 (E_RNA) where: Base-Base interactions energy: -155.300 where: short stacking energy: -72.946 Base-Backbone interact. energy: -0.571 local terms energy: -97.474125 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -17.947 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: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -229.665511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.665511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.665511 (E_RNA) where: Base-Base interactions energy: -142.081 where: short stacking energy: -49.744 Base-Backbone interact. energy: -1.348 local terms energy: -86.236378 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -3.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -191.729784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.729784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.729784 (E_RNA) where: Base-Base interactions energy: -112.732 where: short stacking energy: -52.984 Base-Backbone interact. energy: -0.161 local terms energy: -78.957676 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -8.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -124.777680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.777680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.777680 (E_RNA) where: Base-Base interactions energy: -39.001 where: short stacking energy: -39.001 Base-Backbone interact. energy: -0.127 local terms energy: -85.649577 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -7.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -122.767813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.767813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.767813 (E_RNA) where: Base-Base interactions energy: -46.449 where: short stacking energy: -37.583 Base-Backbone interact. energy: -0.330 local terms energy: -78.037821 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -406.743546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.743546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.743546 (E_RNA) where: Base-Base interactions energy: -279.355 where: short stacking energy: -111.223 Base-Backbone interact. energy: -0.741 local terms energy: -126.648029 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -410.783669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.783669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.783669 (E_RNA) where: Base-Base interactions energy: -286.132 where: short stacking energy: -109.283 Base-Backbone interact. energy: -0.218 local terms energy: -127.137644 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -294.277534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.277534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.277534 (E_RNA) where: Base-Base interactions energy: -190.365 where: short stacking energy: -84.907 Base-Backbone interact. energy: -0.979 local terms energy: -102.933410 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -17.277 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: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -313.322526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.322526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.322526 (E_RNA) where: Base-Base interactions energy: -205.663 where: short stacking energy: -96.979 Base-Backbone interact. energy: -0.553 local terms energy: -107.433526 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -264.051202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.051202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.051202 (E_RNA) where: Base-Base interactions energy: -157.237 where: short stacking energy: -74.037 Base-Backbone interact. energy: -0.312 local terms energy: -106.502868 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -19.988 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: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -204.721677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.721677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.721677 (E_RNA) where: Base-Base interactions energy: -96.519 where: short stacking energy: -59.174 Base-Backbone interact. energy: -0.359 local terms energy: -109.398396 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -233.898501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.898501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.898501 (E_RNA) where: Base-Base interactions energy: -143.827 where: short stacking energy: -62.594 Base-Backbone interact. energy: -0.486 local terms energy: -89.585463 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -8.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -177.832034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.832034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.832034 (E_RNA) where: Base-Base interactions energy: -101.629 where: short stacking energy: -52.847 Base-Backbone interact. energy: -0.592 local terms energy: -78.695462 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -7.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -124.829031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.829031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.829031 (E_RNA) where: Base-Base interactions energy: -48.262 where: short stacking energy: -42.484 Base-Backbone interact. energy: 0.230 local terms energy: -77.440606 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -125.546977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.546977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.546977 (E_RNA) where: Base-Base interactions energy: -48.143 where: short stacking energy: -34.760 Base-Backbone interact. energy: 0.549 local terms energy: -77.952104 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -10.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -412.808700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.808700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.808700 (E_RNA) where: Base-Base interactions energy: -290.017 where: short stacking energy: -115.018 Base-Backbone interact. energy: -0.148 local terms energy: -122.644218 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -404.399030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.399030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.399030 (E_RNA) where: Base-Base interactions energy: -287.211 where: short stacking energy: -114.746 Base-Backbone interact. energy: -0.182 local terms energy: -119.610144 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.603 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -300.269289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.269289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.269289 (E_RNA) where: Base-Base interactions energy: -195.621 where: short stacking energy: -84.342 Base-Backbone interact. energy: -0.425 local terms energy: -104.223939 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -13.847 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: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -303.970936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.970936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.970936 (E_RNA) where: Base-Base interactions energy: -201.862 where: short stacking energy: -91.024 Base-Backbone interact. energy: 0.273 local terms energy: -102.381735 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -21.066 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: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -287.560246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.560246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.560246 (E_RNA) where: Base-Base interactions energy: -191.731 where: short stacking energy: -90.101 Base-Backbone interact. energy: -0.094 local terms energy: -96.478899 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -244.236224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.236224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.236224 (E_RNA) where: Base-Base interactions energy: -143.808 where: short stacking energy: -60.356 Base-Backbone interact. energy: -0.233 local terms energy: -100.195236 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -10.247 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: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -206.300229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.300229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.300229 (E_RNA) where: Base-Base interactions energy: -128.989 where: short stacking energy: -60.612 Base-Backbone interact. energy: -0.467 local terms energy: -76.843630 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -4.858 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: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -188.351375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.351375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.351375 (E_RNA) where: Base-Base interactions energy: -104.160 where: short stacking energy: -57.585 Base-Backbone interact. energy: -0.396 local terms energy: -83.795934 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -112.511790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.511790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.511790 (E_RNA) where: Base-Base interactions energy: -42.610 where: short stacking energy: -27.569 Base-Backbone interact. energy: -0.217 local terms energy: -69.998484 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -11.231 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -100.413456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.413456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.413456 (E_RNA) where: Base-Base interactions energy: -27.924 where: short stacking energy: -23.317 Base-Backbone interact. energy: 1.105 local terms energy: -73.594271 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: 2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -415.445809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.445809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.445809 (E_RNA) where: Base-Base interactions energy: -290.112 where: short stacking energy: -122.476 Base-Backbone interact. energy: -0.178 local terms energy: -125.155676 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -33.242 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: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -414.770257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.770257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.770257 (E_RNA) where: Base-Base interactions energy: -299.235 where: short stacking energy: -109.738 Base-Backbone interact. energy: -0.169 local terms energy: -115.881885 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -310.001647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.001647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.001647 (E_RNA) where: Base-Base interactions energy: -198.134 where: short stacking energy: -75.542 Base-Backbone interact. energy: -0.497 local terms energy: -111.370589 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -276.536789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.536789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.536789 (E_RNA) where: Base-Base interactions energy: -185.893 where: short stacking energy: -83.779 Base-Backbone interact. energy: -0.361 local terms energy: -90.283304 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -240.449815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.449815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.449815 (E_RNA) where: Base-Base interactions energy: -141.414 where: short stacking energy: -66.751 Base-Backbone interact. energy: -0.424 local terms energy: -98.611292 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -252.375304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.375304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.375304 (E_RNA) where: Base-Base interactions energy: -153.317 where: short stacking energy: -68.517 Base-Backbone interact. energy: -0.184 local terms energy: -98.874307 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -16.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -215.324717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.324717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.324717 (E_RNA) where: Base-Base interactions energy: -132.323 where: short stacking energy: -66.178 Base-Backbone interact. energy: 2.666 local terms energy: -85.667047 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -13.451 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: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -179.738308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.738308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.738308 (E_RNA) where: Base-Base interactions energy: -88.784 where: short stacking energy: -49.575 Base-Backbone interact. energy: -0.337 local terms energy: -90.617246 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -15.505 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -129.150832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.150832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.150832 (E_RNA) where: Base-Base interactions energy: -52.988 where: short stacking energy: -42.463 Base-Backbone interact. energy: 1.498 local terms energy: -77.661420 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -4.433 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: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -114.114095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.114095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.114095 (E_RNA) where: Base-Base interactions energy: -41.910 where: short stacking energy: -32.902 Base-Backbone interact. energy: -0.324 local terms energy: -71.879677 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: 1.383 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: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -412.892557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.892557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.892557 (E_RNA) where: Base-Base interactions energy: -292.640 where: short stacking energy: -115.162 Base-Backbone interact. energy: -0.109 local terms energy: -120.143501 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -37.462 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: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -420.078698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.078698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.078698 (E_RNA) where: Base-Base interactions energy: -295.232 where: short stacking energy: -114.023 Base-Backbone interact. energy: 0.525 local terms energy: -125.371875 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -325.418077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.418077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.418077 (E_RNA) where: Base-Base interactions energy: -213.392 where: short stacking energy: -96.833 Base-Backbone interact. energy: -0.113 local terms energy: -111.913343 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -281.177376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.177376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.177376 (E_RNA) where: Base-Base interactions energy: -177.269 where: short stacking energy: -72.730 Base-Backbone interact. energy: -0.470 local terms energy: -103.438155 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -235.757106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.757106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.757106 (E_RNA) where: Base-Base interactions energy: -145.703 where: short stacking energy: -76.612 Base-Backbone interact. energy: -0.244 local terms energy: -90.265664 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -11.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -236.025395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.025395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.025395 (E_RNA) where: Base-Base interactions energy: -137.106 where: short stacking energy: -82.097 Base-Backbone interact. energy: -0.373 local terms energy: -98.546538 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -17.203 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: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -234.107348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.107348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.107348 (E_RNA) where: Base-Base interactions energy: -144.222 where: short stacking energy: -73.432 Base-Backbone interact. energy: -0.501 local terms energy: -90.516612 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -9.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -177.854352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.854352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.854352 (E_RNA) where: Base-Base interactions energy: -89.117 where: short stacking energy: -47.649 Base-Backbone interact. energy: 0.031 local terms energy: -89.796739 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -117.154661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.154661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.154661 (E_RNA) where: Base-Base interactions energy: -33.750 where: short stacking energy: -28.032 Base-Backbone interact. energy: 1.019 local terms energy: -84.423119 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: 1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -104.846100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.846100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.846100 (E_RNA) where: Base-Base interactions energy: -35.041 where: short stacking energy: -32.422 Base-Backbone interact. energy: -0.187 local terms energy: -69.617371 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: 0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -423.253690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.253690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.253690 (E_RNA) where: Base-Base interactions energy: -300.317 where: short stacking energy: -116.789 Base-Backbone interact. energy: -0.557 local terms energy: -122.379782 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -409.673830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.673830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.673830 (E_RNA) where: Base-Base interactions energy: -280.672 where: short stacking energy: -116.040 Base-Backbone interact. energy: -0.967 local terms energy: -128.034170 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -34.108 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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -328.497037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.497037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.497037 (E_RNA) where: Base-Base interactions energy: -211.259 where: short stacking energy: -99.378 Base-Backbone interact. energy: -0.134 local terms energy: -117.104073 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -284.560675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.560675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.560675 (E_RNA) where: Base-Base interactions energy: -184.244 where: short stacking energy: -89.601 Base-Backbone interact. energy: -0.312 local terms energy: -100.004837 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -15.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -250.834596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.834596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.834596 (E_RNA) where: Base-Base interactions energy: -151.089 where: short stacking energy: -68.326 Base-Backbone interact. energy: -0.155 local terms energy: -99.775556 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -239.336410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.336410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.336410 (E_RNA) where: Base-Base interactions energy: -139.170 where: short stacking energy: -68.044 Base-Backbone interact. energy: -0.823 local terms energy: -99.343944 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -12.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -243.194980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.194980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.194980 (E_RNA) where: Base-Base interactions energy: -150.062 where: short stacking energy: -56.267 Base-Backbone interact. energy: -0.543 local terms energy: -93.188338 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -193.241325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.241325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.241325 (E_RNA) where: Base-Base interactions energy: -116.359 where: short stacking energy: -50.722 Base-Backbone interact. energy: -0.556 local terms energy: -76.810523 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -129.051218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.051218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.051218 (E_RNA) where: Base-Base interactions energy: -58.857 where: short stacking energy: -53.172 Base-Backbone interact. energy: 0.063 local terms energy: -70.256414 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -9.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -114.714925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.714925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.714925 (E_RNA) where: Base-Base interactions energy: -46.833 where: short stacking energy: -39.987 Base-Backbone interact. energy: 0.083 local terms energy: -68.259909 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -432.796986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.796986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.796986 (E_RNA) where: Base-Base interactions energy: -301.882 where: short stacking energy: -125.292 Base-Backbone interact. energy: -0.460 local terms energy: -130.455028 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -393.581638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.581638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.581638 (E_RNA) where: Base-Base interactions energy: -276.253 where: short stacking energy: -103.516 Base-Backbone interact. energy: -0.153 local terms energy: -117.176259 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -319.449130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.449130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.449130 (E_RNA) where: Base-Base interactions energy: -205.122 where: short stacking energy: -90.673 Base-Backbone interact. energy: -0.561 local terms energy: -113.765914 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -279.131525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.131525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.131525 (E_RNA) where: Base-Base interactions energy: -182.254 where: short stacking energy: -72.925 Base-Backbone interact. energy: -0.354 local terms energy: -97.413096 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -251.456500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.456500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.456500 (E_RNA) where: Base-Base interactions energy: -156.737 where: short stacking energy: -66.940 Base-Backbone interact. energy: -0.159 local terms energy: -94.560452 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -8.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -251.310375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.310375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.310375 (E_RNA) where: Base-Base interactions energy: -148.609 where: short stacking energy: -67.807 Base-Backbone interact. energy: 0.028 local terms energy: -102.831851 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -241.385086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.385086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.385086 (E_RNA) where: Base-Base interactions energy: -153.413 where: short stacking energy: -69.539 Base-Backbone interact. energy: 1.684 local terms energy: -91.379888 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -13.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -187.035789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.035789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.035789 (E_RNA) where: Base-Base interactions energy: -94.877 where: short stacking energy: -51.604 Base-Backbone interact. energy: -0.269 local terms energy: -93.707187 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -117.650466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.650466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.650466 (E_RNA) where: Base-Base interactions energy: -33.579 where: short stacking energy: -30.714 Base-Backbone interact. energy: -0.200 local terms energy: -83.871289 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -101.391406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.391406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.391406 (E_RNA) where: Base-Base interactions energy: -31.727 where: short stacking energy: -22.594 Base-Backbone interact. energy: -0.341 local terms energy: -69.323773 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -4.916 tors. eta vs tors. theta energy: 4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -423.357643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.357643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.357643 (E_RNA) where: Base-Base interactions energy: -298.590 where: short stacking energy: -119.515 Base-Backbone interact. energy: -0.109 local terms energy: -124.659049 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -35.902 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: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -397.023380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.023380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.023380 (E_RNA) where: Base-Base interactions energy: -276.834 where: short stacking energy: -105.244 Base-Backbone interact. energy: -0.220 local terms energy: -119.969389 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -322.547686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.547686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.547686 (E_RNA) where: Base-Base interactions energy: -218.485 where: short stacking energy: -101.665 Base-Backbone interact. energy: -0.628 local terms energy: -103.435251 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -22.005 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: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -289.562964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.562964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.562964 (E_RNA) where: Base-Base interactions energy: -187.138 where: short stacking energy: -83.695 Base-Backbone interact. energy: -0.749 local terms energy: -101.675473 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -261.490602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.490602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.490602 (E_RNA) where: Base-Base interactions energy: -159.663 where: short stacking energy: -86.384 Base-Backbone interact. energy: -0.680 local terms energy: -101.147558 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -21.904 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: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -229.987829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.987829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.987829 (E_RNA) where: Base-Base interactions energy: -152.670 where: short stacking energy: -69.898 Base-Backbone interact. energy: 5.905 local terms energy: -83.697363 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -249.781509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.781509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.781509 (E_RNA) where: Base-Base interactions energy: -156.592 where: short stacking energy: -63.515 Base-Backbone interact. energy: -0.608 local terms energy: -93.577948 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -180.517807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.517807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.517807 (E_RNA) where: Base-Base interactions energy: -97.875 where: short stacking energy: -46.104 Base-Backbone interact. energy: -0.868 local terms energy: -81.775218 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -125.643662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.643662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.643662 (E_RNA) where: Base-Base interactions energy: -45.926 where: short stacking energy: -37.795 Base-Backbone interact. energy: -0.456 local terms energy: -79.744855 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -129.499697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.499697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.499697 (E_RNA) where: Base-Base interactions energy: -51.313 where: short stacking energy: -33.757 Base-Backbone interact. energy: 0.847 local terms energy: -79.033923 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -5.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -424.777875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.777875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.777875 (E_RNA) where: Base-Base interactions energy: -291.447 where: short stacking energy: -123.307 Base-Backbone interact. energy: -0.343 local terms energy: -132.987351 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -396.406580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.406580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.406580 (E_RNA) where: Base-Base interactions energy: -272.690 where: short stacking energy: -102.872 Base-Backbone interact. energy: -1.197 local terms energy: -122.519077 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -332.761646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.761646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.761646 (E_RNA) where: Base-Base interactions energy: -218.396 where: short stacking energy: -98.382 Base-Backbone interact. energy: -0.926 local terms energy: -113.440066 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -295.657922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.657922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.657922 (E_RNA) where: Base-Base interactions energy: -201.983 where: short stacking energy: -83.932 Base-Backbone interact. energy: 0.584 local terms energy: -94.258683 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -18.223 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: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -265.888875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.888875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.888875 (E_RNA) where: Base-Base interactions energy: -157.548 where: short stacking energy: -85.711 Base-Backbone interact. energy: -0.256 local terms energy: -108.085182 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -18.836 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: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -252.551493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.551493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.551493 (E_RNA) where: Base-Base interactions energy: -147.231 where: short stacking energy: -73.642 Base-Backbone interact. energy: -0.690 local terms energy: -104.630333 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -225.200140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.200140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.200140 (E_RNA) where: Base-Base interactions energy: -141.784 where: short stacking energy: -67.724 Base-Backbone interact. energy: -0.550 local terms energy: -82.866527 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -13.316 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -198.825051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.825051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.825051 (E_RNA) where: Base-Base interactions energy: -123.858 where: short stacking energy: -51.530 Base-Backbone interact. energy: -0.381 local terms energy: -74.586375 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -117.269288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.269288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.269288 (E_RNA) where: Base-Base interactions energy: -44.228 where: short stacking energy: -41.046 Base-Backbone interact. energy: -0.389 local terms energy: -72.652370 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: 0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -123.223462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.223462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.223462 (E_RNA) where: Base-Base interactions energy: -37.927 where: short stacking energy: -29.526 Base-Backbone interact. energy: -0.247 local terms energy: -85.090073 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: 7.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -426.834406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.834406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.834406 (E_RNA) where: Base-Base interactions energy: -298.738 where: short stacking energy: -116.147 Base-Backbone interact. energy: -0.706 local terms energy: -127.390467 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -15.074 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -400.948115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.948115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.948115 (E_RNA) where: Base-Base interactions energy: -269.776 where: short stacking energy: -106.164 Base-Backbone interact. energy: -0.377 local terms energy: -130.794756 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -331.333584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.333584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.333584 (E_RNA) where: Base-Base interactions energy: -218.661 where: short stacking energy: -102.368 Base-Backbone interact. energy: 0.155 local terms energy: -112.828311 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -26.723 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: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -281.064454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.064454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.064454 (E_RNA) where: Base-Base interactions energy: -179.341 where: short stacking energy: -72.775 Base-Backbone interact. energy: -0.346 local terms energy: -101.377823 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -15.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -265.479316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.479316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.479316 (E_RNA) where: Base-Base interactions energy: -169.349 where: short stacking energy: -84.588 Base-Backbone interact. energy: -0.840 local terms energy: -95.551325 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -247.570386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.570386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.570386 (E_RNA) where: Base-Base interactions energy: -154.062 where: short stacking energy: -63.704 Base-Backbone interact. energy: -0.895 local terms energy: -94.103844 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -249.924611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.924611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.924611 (E_RNA) where: Base-Base interactions energy: -155.828 where: short stacking energy: -81.166 Base-Backbone interact. energy: -0.381 local terms energy: -93.714950 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -10.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -215.465720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.465720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.465720 (E_RNA) where: Base-Base interactions energy: -126.595 where: short stacking energy: -59.387 Base-Backbone interact. energy: 1.990 local terms energy: -90.860770 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -12.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -137.494662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.494662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.494662 (E_RNA) where: Base-Base interactions energy: -51.517 where: short stacking energy: -43.177 Base-Backbone interact. energy: -0.456 local terms energy: -85.522320 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -7.952 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -117.934605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.934605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.934605 (E_RNA) where: Base-Base interactions energy: -52.898 where: short stacking energy: -31.400 Base-Backbone interact. energy: -0.913 local terms energy: -64.123894 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: 4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -422.147802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.147802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.147802 (E_RNA) where: Base-Base interactions energy: -295.621 where: short stacking energy: -109.104 Base-Backbone interact. energy: -0.176 local terms energy: -126.349911 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -36.928 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -414.583469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.583469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.583469 (E_RNA) where: Base-Base interactions energy: -293.849 where: short stacking energy: -112.724 Base-Backbone interact. energy: -0.125 local terms energy: -120.609838 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -339.427911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.427911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.427911 (E_RNA) where: Base-Base interactions energy: -222.446 where: short stacking energy: -104.322 Base-Backbone interact. energy: -1.283 local terms energy: -115.698742 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -297.441981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.441981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.441981 (E_RNA) where: Base-Base interactions energy: -189.523 where: short stacking energy: -76.625 Base-Backbone interact. energy: -0.686 local terms energy: -107.233000 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -250.044012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.044012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.044012 (E_RNA) where: Base-Base interactions energy: -143.136 where: short stacking energy: -77.800 Base-Backbone interact. energy: -1.805 local terms energy: -105.102670 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -9.853 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: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -252.433558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.433558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.433558 (E_RNA) where: Base-Base interactions energy: -173.380 where: short stacking energy: -64.731 Base-Backbone interact. energy: -0.455 local terms energy: -78.598199 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -1.856 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: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -231.564820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.564820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.564820 (E_RNA) where: Base-Base interactions energy: -140.123 where: short stacking energy: -61.831 Base-Backbone interact. energy: -0.330 local terms energy: -91.919430 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -180.456351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.456351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.456351 (E_RNA) where: Base-Base interactions energy: -101.778 where: short stacking energy: -60.004 Base-Backbone interact. energy: -0.214 local terms energy: -78.464533 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -6.733 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: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -121.144799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.144799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.144799 (E_RNA) where: Base-Base interactions energy: -56.614 where: short stacking energy: -49.189 Base-Backbone interact. energy: -0.325 local terms energy: -64.205108 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -149.012306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.012306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.012306 (E_RNA) where: Base-Base interactions energy: -84.637 where: short stacking energy: -49.051 Base-Backbone interact. energy: -0.607 local terms energy: -63.768369 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -411.821091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.821091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.821091 (E_RNA) where: Base-Base interactions energy: -287.933 where: short stacking energy: -112.438 Base-Backbone interact. energy: -0.156 local terms energy: -123.731452 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -31.093 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: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -415.349234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.349234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.349234 (E_RNA) where: Base-Base interactions energy: -287.387 where: short stacking energy: -111.831 Base-Backbone interact. energy: -0.176 local terms energy: -127.786264 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -36.984 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -323.922707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.922707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.922707 (E_RNA) where: Base-Base interactions energy: -214.912 where: short stacking energy: -96.483 Base-Backbone interact. energy: -0.091 local terms energy: -109.289204 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -279.083099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.083099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.083099 (E_RNA) where: Base-Base interactions energy: -176.632 where: short stacking energy: -72.285 Base-Backbone interact. energy: -0.541 local terms energy: -101.910420 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -275.743547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.743547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.743547 (E_RNA) where: Base-Base interactions energy: -169.131 where: short stacking energy: -75.613 Base-Backbone interact. energy: -0.617 local terms energy: -106.409558 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -255.069921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.069921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.069921 (E_RNA) where: Base-Base interactions energy: -163.558 where: short stacking energy: -80.354 Base-Backbone interact. energy: -0.926 local terms energy: -91.404368 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -204.009911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.009911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.009911 (E_RNA) where: Base-Base interactions energy: -114.897 where: short stacking energy: -61.588 Base-Backbone interact. energy: 0.055 local terms energy: -89.168380 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -225.466885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.466885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.466885 (E_RNA) where: Base-Base interactions energy: -144.590 where: short stacking energy: -67.501 Base-Backbone interact. energy: -0.650 local terms energy: -80.226578 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -11.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -110.480345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.480345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.480345 (E_RNA) where: Base-Base interactions energy: -40.673 where: short stacking energy: -32.857 Base-Backbone interact. energy: 1.671 local terms energy: -72.620292 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -106.372223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.372223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.372223 (E_RNA) where: Base-Base interactions energy: -45.837 where: short stacking energy: -33.156 Base-Backbone interact. energy: 5.200 local terms energy: -65.946030 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: 0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -421.036517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.036517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.036517 (E_RNA) where: Base-Base interactions energy: -294.698 where: short stacking energy: -119.745 Base-Backbone interact. energy: -0.423 local terms energy: -125.915198 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -413.435588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.435588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.435588 (E_RNA) where: Base-Base interactions energy: -294.343 where: short stacking energy: -117.779 Base-Backbone interact. energy: -0.199 local terms energy: -119.681304 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -326.468932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.468932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.468932 (E_RNA) where: Base-Base interactions energy: -215.978 where: short stacking energy: -102.400 Base-Backbone interact. energy: -0.146 local terms energy: -110.344225 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -16.358 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: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -262.568864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.568864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.568864 (E_RNA) where: Base-Base interactions energy: -161.817 where: short stacking energy: -84.117 Base-Backbone interact. energy: 0.289 local terms energy: -101.900875 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -288.276692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.276692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.276692 (E_RNA) where: Base-Base interactions energy: -191.797 where: short stacking energy: -84.004 Base-Backbone interact. energy: 0.704 local terms energy: -97.182783 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -12.989 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: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -231.111671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.111671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.111671 (E_RNA) where: Base-Base interactions energy: -146.776 where: short stacking energy: -59.819 Base-Backbone interact. energy: -0.372 local terms energy: -83.963847 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -2.499 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: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -195.018194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.018194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.018194 (E_RNA) where: Base-Base interactions energy: -113.061 where: short stacking energy: -63.428 Base-Backbone interact. energy: -0.534 local terms energy: -81.423497 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -8.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -148.586815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.586815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.586815 (E_RNA) where: Base-Base interactions energy: -77.228 where: short stacking energy: -45.144 Base-Backbone interact. energy: -0.337 local terms energy: -71.021611 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -3.755 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: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -225.802035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.802035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.802035 (E_RNA) where: Base-Base interactions energy: -137.043 where: short stacking energy: -65.134 Base-Backbone interact. energy: -0.288 local terms energy: -89.565423 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -115.168485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.168485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.168485 (E_RNA) where: Base-Base interactions energy: -55.132 where: short stacking energy: -38.025 Base-Backbone interact. energy: -0.985 local terms energy: -59.051655 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -414.116289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.116289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.116289 (E_RNA) where: Base-Base interactions energy: -289.095 where: short stacking energy: -115.190 Base-Backbone interact. energy: -0.785 local terms energy: -124.236403 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -31.653 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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -419.728685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.728685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.728685 (E_RNA) where: Base-Base interactions energy: -297.277 where: short stacking energy: -111.147 Base-Backbone interact. energy: -0.587 local terms energy: -121.865162 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -21.303 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: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -317.296085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.296085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.296085 (E_RNA) where: Base-Base interactions energy: -205.536 where: short stacking energy: -99.472 Base-Backbone interact. energy: 0.196 local terms energy: -112.144556 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -259.204515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.204515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.204515 (E_RNA) where: Base-Base interactions energy: -171.256 where: short stacking energy: -79.869 Base-Backbone interact. energy: -1.271 local terms energy: -86.678367 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -292.163954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.163954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.163954 (E_RNA) where: Base-Base interactions energy: -194.585 where: short stacking energy: -73.736 Base-Backbone interact. energy: 1.844 local terms energy: -99.422120 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -16.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -245.221547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.221547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.221547 (E_RNA) where: Base-Base interactions energy: -157.694 where: short stacking energy: -71.542 Base-Backbone interact. energy: -0.539 local terms energy: -87.068420 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -9.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -161.967148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.967148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.967148 (E_RNA) where: Base-Base interactions energy: -85.660 where: short stacking energy: -42.783 Base-Backbone interact. energy: -0.306 local terms energy: -76.001281 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -200.117029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.117029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.117029 (E_RNA) where: Base-Base interactions energy: -117.793 where: short stacking energy: -62.219 Base-Backbone interact. energy: -0.856 local terms energy: -81.467565 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -12.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -172.536113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.536113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.536113 (E_RNA) where: Base-Base interactions energy: -99.668 where: short stacking energy: -53.795 Base-Backbone interact. energy: 0.598 local terms energy: -75.668486 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -118.904838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.904838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.904838 (E_RNA) where: Base-Base interactions energy: -41.577 where: short stacking energy: -41.577 Base-Backbone interact. energy: -0.853 local terms energy: -76.475142 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -409.301461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.301461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.301461 (E_RNA) where: Base-Base interactions energy: -283.850 where: short stacking energy: -116.205 Base-Backbone interact. energy: -0.678 local terms energy: -124.773403 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -33.159 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: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -417.106857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.106857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.106857 (E_RNA) where: Base-Base interactions energy: -292.798 where: short stacking energy: -111.818 Base-Backbone interact. energy: -0.521 local terms energy: -123.788237 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -312.688075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.688075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.688075 (E_RNA) where: Base-Base interactions energy: -203.015 where: short stacking energy: -90.323 Base-Backbone interact. energy: 0.884 local terms energy: -110.556469 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -16.498 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: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -291.469976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.469976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.469976 (E_RNA) where: Base-Base interactions energy: -189.869 where: short stacking energy: -92.406 Base-Backbone interact. energy: -0.233 local terms energy: -101.979671 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -269.380594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.380594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.380594 (E_RNA) where: Base-Base interactions energy: -165.450 where: short stacking energy: -77.172 Base-Backbone interact. energy: -0.422 local terms energy: -103.508359 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -17.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -233.411594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.411594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.411594 (E_RNA) where: Base-Base interactions energy: -146.492 where: short stacking energy: -67.839 Base-Backbone interact. energy: -0.198 local terms energy: -87.264055 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -14.433 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: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -176.622640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.622640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.622640 (E_RNA) where: Base-Base interactions energy: -74.126 where: short stacking energy: -54.811 Base-Backbone interact. energy: -0.053 local terms energy: -102.443198 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -10.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -188.538069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.538069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.538069 (E_RNA) where: Base-Base interactions energy: -104.300 where: short stacking energy: -48.290 Base-Backbone interact. energy: -0.685 local terms energy: -83.553075 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -13.309 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -203.849224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.849224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.849224 (E_RNA) where: Base-Base interactions energy: -109.391 where: short stacking energy: -61.676 Base-Backbone interact. energy: 0.199 local terms energy: -94.960019 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -13.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -115.163097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.163097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.163097 (E_RNA) where: Base-Base interactions energy: -43.506 where: short stacking energy: -43.246 Base-Backbone interact. energy: 0.369 local terms energy: -72.025907 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -4.734 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: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -418.387139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.387139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.387139 (E_RNA) where: Base-Base interactions energy: -294.606 where: short stacking energy: -104.089 Base-Backbone interact. energy: -1.547 local terms energy: -122.582124 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -417.853778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.853778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.853778 (E_RNA) where: Base-Base interactions energy: -290.057 where: short stacking energy: -112.075 Base-Backbone interact. energy: -0.077 local terms energy: -127.719690 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -290.145068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.145068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.145068 (E_RNA) where: Base-Base interactions energy: -186.431 where: short stacking energy: -78.052 Base-Backbone interact. energy: -0.825 local terms energy: -103.294205 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -288.198330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.198330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.198330 (E_RNA) where: Base-Base interactions energy: -190.707 where: short stacking energy: -89.878 Base-Backbone interact. energy: -0.481 local terms energy: -97.010845 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -18.543 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: 376 Temperature: 1.100000 Total energy: -259.276300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.276300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.276300 (E_RNA) where: Base-Base interactions energy: -155.759 where: short stacking energy: -76.168 Base-Backbone interact. energy: -0.402 local terms energy: -103.460475 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -16.900 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: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -263.636449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.636449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.636449 (E_RNA) where: Base-Base interactions energy: -159.957 where: short stacking energy: -71.804 Base-Backbone interact. energy: -0.159 local terms energy: -103.520487 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -19.100 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: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -205.598041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.598041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.598041 (E_RNA) where: Base-Base interactions energy: -120.479 where: short stacking energy: -66.073 Base-Backbone interact. energy: -0.400 local terms energy: -86.109184 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -168.203164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.203164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.203164 (E_RNA) where: Base-Base interactions energy: -87.177 where: short stacking energy: -54.053 Base-Backbone interact. energy: -0.405 local terms energy: -80.621825 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -179.231115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.231115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.231115 (E_RNA) where: Base-Base interactions energy: -93.521 where: short stacking energy: -50.060 Base-Backbone interact. energy: -0.380 local terms energy: -85.329754 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -110.646961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.646961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.646961 (E_RNA) where: Base-Base interactions energy: -44.471 where: short stacking energy: -31.862 Base-Backbone interact. energy: -0.217 local terms energy: -65.958879 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: 3.649 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: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -411.233324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.233324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.233324 (E_RNA) where: Base-Base interactions energy: -291.245 where: short stacking energy: -101.840 Base-Backbone interact. energy: -0.565 local terms energy: -119.867039 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -410.014077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.014077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.014077 (E_RNA) where: Base-Base interactions energy: -298.234 where: short stacking energy: -108.825 Base-Backbone interact. energy: -1.035 local terms energy: -110.745531 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -267.492504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.492504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.492504 (E_RNA) where: Base-Base interactions energy: -165.151 where: short stacking energy: -83.588 Base-Backbone interact. energy: 0.503 local terms energy: -102.844340 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -14.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -253.917050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.917050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.917050 (E_RNA) where: Base-Base interactions energy: -156.061 where: short stacking energy: -84.063 Base-Backbone interact. energy: -0.979 local terms energy: -96.877339 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -14.631 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: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -272.673119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.673119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.673119 (E_RNA) where: Base-Base interactions energy: -170.836 where: short stacking energy: -75.235 Base-Backbone interact. energy: -0.261 local terms energy: -102.279339 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -236.596406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.596406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.596406 (E_RNA) where: Base-Base interactions energy: -152.876 where: short stacking energy: -68.969 Base-Backbone interact. energy: 0.295 local terms energy: -84.827590 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -9.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -209.391227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.391227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.391227 (E_RNA) where: Base-Base interactions energy: -124.888 where: short stacking energy: -56.037 Base-Backbone interact. energy: -0.167 local terms energy: -86.223525 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -193.253464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.253464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.253464 (E_RNA) where: Base-Base interactions energy: -113.260 where: short stacking energy: -52.382 Base-Backbone interact. energy: 0.537 local terms energy: -80.530470 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -121.668594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.668594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.668594 (E_RNA) where: Base-Base interactions energy: -38.727 where: short stacking energy: -33.905 Base-Backbone interact. energy: 0.927 local terms energy: -83.867665 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: 2.850 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: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -112.125068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.125068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.125068 (E_RNA) where: Base-Base interactions energy: -35.264 where: short stacking energy: -31.052 Base-Backbone interact. energy: 0.032 local terms energy: -76.893156 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -0.457 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: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -411.785792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.785792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.785792 (E_RNA) where: Base-Base interactions energy: -293.855 where: short stacking energy: -102.660 Base-Backbone interact. energy: -0.814 local terms energy: -117.701113 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -415.372909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.372909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.372909 (E_RNA) where: Base-Base interactions energy: -290.147 where: short stacking energy: -109.808 Base-Backbone interact. energy: -0.993 local terms energy: -124.232451 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -278.346811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.346811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.346811 (E_RNA) where: Base-Base interactions energy: -168.628 where: short stacking energy: -90.010 Base-Backbone interact. energy: -0.399 local terms energy: -109.320634 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -276.602904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.602904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.602904 (E_RNA) where: Base-Base interactions energy: -176.725 where: short stacking energy: -100.867 Base-Backbone interact. energy: 0.630 local terms energy: -102.220015 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -270.322324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.322324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.322324 (E_RNA) where: Base-Base interactions energy: -168.246 where: short stacking energy: -81.597 Base-Backbone interact. energy: 0.265 local terms energy: -102.340861 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -271.812542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.812542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.812542 (E_RNA) where: Base-Base interactions energy: -171.199 where: short stacking energy: -72.741 Base-Backbone interact. energy: -0.240 local terms energy: -101.361514 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -231.667909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.667909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.667909 (E_RNA) where: Base-Base interactions energy: -148.045 where: short stacking energy: -66.420 Base-Backbone interact. energy: 0.782 local terms energy: -84.404678 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -13.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -187.515378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.515378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.515378 (E_RNA) where: Base-Base interactions energy: -101.390 where: short stacking energy: -58.112 Base-Backbone interact. energy: -0.909 local terms energy: -85.217224 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -7.569 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: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -106.232403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.232403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.232403 (E_RNA) where: Base-Base interactions energy: -39.619 where: short stacking energy: -37.429 Base-Backbone interact. energy: 0.768 local terms energy: -68.136679 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: 2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -121.073654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.073654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.073654 (E_RNA) where: Base-Base interactions energy: -45.113 where: short stacking energy: -25.977 Base-Backbone interact. energy: -0.622 local terms energy: -75.505236 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: 1.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -417.355906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.355906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.355906 (E_RNA) where: Base-Base interactions energy: -293.550 where: short stacking energy: -103.072 Base-Backbone interact. energy: -1.484 local terms energy: -122.893581 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -412.049522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.049522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.049522 (E_RNA) where: Base-Base interactions energy: -292.631 where: short stacking energy: -118.662 Base-Backbone interact. energy: -0.112 local terms energy: -119.306896 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -283.770321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.770321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.770321 (E_RNA) where: Base-Base interactions energy: -185.527 where: short stacking energy: -81.042 Base-Backbone interact. energy: 1.069 local terms energy: -99.508081 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -280.447296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.447296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.447296 (E_RNA) where: Base-Base interactions energy: -169.661 where: short stacking energy: -74.969 Base-Backbone interact. energy: -0.484 local terms energy: -110.302493 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -255.819300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.819300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.819300 (E_RNA) where: Base-Base interactions energy: -165.639 where: short stacking energy: -54.660 Base-Backbone interact. energy: -0.468 local terms energy: -89.711604 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -240.965163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.965163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.965163 (E_RNA) where: Base-Base interactions energy: -142.707 where: short stacking energy: -73.850 Base-Backbone interact. energy: 0.918 local terms energy: -99.176624 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -13.446 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: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -261.965874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.965874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.965874 (E_RNA) where: Base-Base interactions energy: -170.236 where: short stacking energy: -77.352 Base-Backbone interact. energy: -0.165 local terms energy: -92.161608 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -189.999179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.999179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.999179 (E_RNA) where: Base-Base interactions energy: -102.745 where: short stacking energy: -51.710 Base-Backbone interact. energy: 0.145 local terms energy: -87.398350 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -117.611612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.611612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.611612 (E_RNA) where: Base-Base interactions energy: -44.890 where: short stacking energy: -36.125 Base-Backbone interact. energy: -1.021 local terms energy: -71.700731 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: 2.302 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: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -117.681015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.681015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.681015 (E_RNA) where: Base-Base interactions energy: -48.661 where: short stacking energy: -49.461 Base-Backbone interact. energy: 1.054 local terms energy: -70.074544 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -2.553 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: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -409.378219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.378219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.378219 (E_RNA) where: Base-Base interactions energy: -286.309 where: short stacking energy: -111.340 Base-Backbone interact. energy: -0.600 local terms energy: -122.469166 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -392.243590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.243590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.243590 (E_RNA) where: Base-Base interactions energy: -274.756 where: short stacking energy: -115.542 Base-Backbone interact. energy: -0.404 local terms energy: -117.084298 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -299.290420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.290420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.290420 (E_RNA) where: Base-Base interactions energy: -184.067 where: short stacking energy: -91.423 Base-Backbone interact. energy: -0.213 local terms energy: -115.010976 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -286.020636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.020636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.020636 (E_RNA) where: Base-Base interactions energy: -186.933 where: short stacking energy: -76.423 Base-Backbone interact. energy: -0.440 local terms energy: -99.292877 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -16.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -276.175852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.175852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.175852 (E_RNA) where: Base-Base interactions energy: -176.367 where: short stacking energy: -67.922 Base-Backbone interact. energy: -0.095 local terms energy: -100.518930 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -226.537330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.537330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.537330 (E_RNA) where: Base-Base interactions energy: -143.825 where: short stacking energy: -56.853 Base-Backbone interact. energy: 0.555 local terms energy: -84.125060 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -267.884878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.884878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.884878 (E_RNA) where: Base-Base interactions energy: -173.192 where: short stacking energy: -71.840 Base-Backbone interact. energy: -0.365 local terms energy: -94.328540 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -23.068 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: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -177.456609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.456609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.456609 (E_RNA) where: Base-Base interactions energy: -89.556 where: short stacking energy: -47.853 Base-Backbone interact. energy: -0.552 local terms energy: -87.348512 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -9.843 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -7.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -154.624676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.624676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.624676 (E_RNA) where: Base-Base interactions energy: -64.444 where: short stacking energy: -54.458 Base-Backbone interact. energy: -0.481 local terms energy: -89.699790 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -5.993 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: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -103.795721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.795721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.795721 (E_RNA) where: Base-Base interactions energy: -24.737 where: short stacking energy: -24.687 Base-Backbone interact. energy: 0.198 local terms energy: -79.256817 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -419.671121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.671121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.671121 (E_RNA) where: Base-Base interactions energy: -292.108 where: short stacking energy: -121.577 Base-Backbone interact. energy: 2.516 local terms energy: -130.079184 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -34.570 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: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -390.579760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.579760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.579760 (E_RNA) where: Base-Base interactions energy: -276.828 where: short stacking energy: -107.200 Base-Backbone interact. energy: -0.678 local terms energy: -113.074548 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -28.346 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: 381 Temperature: 1.000000 Total energy: -299.814232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.814232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.814232 (E_RNA) where: Base-Base interactions energy: -192.808 where: short stacking energy: -87.030 Base-Backbone interact. energy: -0.034 local terms energy: -106.971857 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -21.228 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: 381 Temperature: 1.050000 Total energy: -244.489306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.489306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.489306 (E_RNA) where: Base-Base interactions energy: -147.675 where: short stacking energy: -65.662 Base-Backbone interact. energy: -0.338 local terms energy: -96.476378 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -260.849758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.849758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.849758 (E_RNA) where: Base-Base interactions energy: -172.177 where: short stacking energy: -78.176 Base-Backbone interact. energy: -0.223 local terms energy: -88.450101 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -13.519 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: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -268.469097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.469097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.469097 (E_RNA) where: Base-Base interactions energy: -171.698 where: short stacking energy: -75.812 Base-Backbone interact. energy: -0.142 local terms energy: -96.628560 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -228.481466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.481466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.481466 (E_RNA) where: Base-Base interactions energy: -151.744 where: short stacking energy: -63.323 Base-Backbone interact. energy: -0.293 local terms energy: -76.443869 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -126.394779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.394779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.394779 (E_RNA) where: Base-Base interactions energy: -43.916 where: short stacking energy: -39.022 Base-Backbone interact. energy: 1.243 local terms energy: -83.721392 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -2.191 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -207.206666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.206666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.206666 (E_RNA) where: Base-Base interactions energy: -119.874 where: short stacking energy: -49.447 Base-Backbone interact. energy: -0.354 local terms energy: -86.979168 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -6.176 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: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -113.057266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.057266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.057266 (E_RNA) where: Base-Base interactions energy: -35.440 where: short stacking energy: -32.943 Base-Backbone interact. energy: -0.261 local terms energy: -77.469282 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -411.790242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.790242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.790242 (E_RNA) where: Base-Base interactions energy: -289.454 where: short stacking energy: -113.951 Base-Backbone interact. energy: -0.996 local terms energy: -121.372765 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -29.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -399.438770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.438770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.438770 (E_RNA) where: Base-Base interactions energy: -284.757 where: short stacking energy: -111.634 Base-Backbone interact. energy: -0.538 local terms energy: -114.143678 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -14.491 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: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -314.854322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.854322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.854322 (E_RNA) where: Base-Base interactions energy: -206.011 where: short stacking energy: -82.027 Base-Backbone interact. energy: -0.675 local terms energy: -108.167867 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -14.058 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: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -252.284773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.284773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.284773 (E_RNA) where: Base-Base interactions energy: -155.957 where: short stacking energy: -68.856 Base-Backbone interact. energy: -0.526 local terms energy: -95.802542 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -10.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -285.590633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.590633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.590633 (E_RNA) where: Base-Base interactions energy: -175.787 where: short stacking energy: -72.225 Base-Backbone interact. energy: -0.036 local terms energy: -109.795076 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -237.979008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.979008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.979008 (E_RNA) where: Base-Base interactions energy: -145.333 where: short stacking energy: -67.069 Base-Backbone interact. energy: -0.623 local terms energy: -92.777212 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -221.382295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.382295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.382295 (E_RNA) where: Base-Base interactions energy: -139.642 where: short stacking energy: -74.419 Base-Backbone interact. energy: 1.428 local terms energy: -83.167589 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -13.984 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: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -159.831260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.831260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.831260 (E_RNA) where: Base-Base interactions energy: -70.337 where: short stacking energy: -41.608 Base-Backbone interact. energy: -0.377 local terms energy: -89.117796 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -176.630440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.630440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.630440 (E_RNA) where: Base-Base interactions energy: -93.087 where: short stacking energy: -45.921 Base-Backbone interact. energy: -0.774 local terms energy: -82.769616 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -2.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -113.051221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.051221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.051221 (E_RNA) where: Base-Base interactions energy: -42.969 where: short stacking energy: -34.656 Base-Backbone interact. energy: -0.252 local terms energy: -69.830535 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: 0.683 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: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -414.360687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.360687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.360687 (E_RNA) where: Base-Base interactions energy: -292.841 where: short stacking energy: -115.921 Base-Backbone interact. energy: 1.122 local terms energy: -122.642123 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -21.861 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -400.406341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.406341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.406341 (E_RNA) where: Base-Base interactions energy: -282.878 where: short stacking energy: -113.430 Base-Backbone interact. energy: -0.119 local terms energy: -117.409204 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -15.219 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -316.889089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.889089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.889089 (E_RNA) where: Base-Base interactions energy: -210.948 where: short stacking energy: -82.605 Base-Backbone interact. energy: 0.003 local terms energy: -105.944260 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -289.427115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.427115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.427115 (E_RNA) where: Base-Base interactions energy: -194.027 where: short stacking energy: -89.545 Base-Backbone interact. energy: -0.154 local terms energy: -95.246451 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -239.167412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.167412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.167412 (E_RNA) where: Base-Base interactions energy: -147.630 where: short stacking energy: -69.647 Base-Backbone interact. energy: -0.302 local terms energy: -91.235495 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -264.088202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.088202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.088202 (E_RNA) where: Base-Base interactions energy: -161.432 where: short stacking energy: -83.064 Base-Backbone interact. energy: -0.236 local terms energy: -102.419832 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -232.370188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.370188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.370188 (E_RNA) where: Base-Base interactions energy: -143.741 where: short stacking energy: -67.238 Base-Backbone interact. energy: 0.168 local terms energy: -90.944580 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -10.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -191.482185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.482185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.482185 (E_RNA) where: Base-Base interactions energy: -103.331 where: short stacking energy: -53.346 Base-Backbone interact. energy: 1.817 local terms energy: -89.968601 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -126.364929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.364929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.364929 (E_RNA) where: Base-Base interactions energy: -53.140 where: short stacking energy: -42.630 Base-Backbone interact. energy: -0.294 local terms energy: -72.930969 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -2.829 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -120.364959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.364959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.364959 (E_RNA) where: Base-Base interactions energy: -45.294 where: short stacking energy: -44.176 Base-Backbone interact. energy: 0.749 local terms energy: -77.069653 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -411.856826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.856826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.856826 (E_RNA) where: Base-Base interactions energy: -285.382 where: short stacking energy: -117.652 Base-Backbone interact. energy: -0.258 local terms energy: -126.217330 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -28.335 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: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -393.603232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.603232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.603232 (E_RNA) where: Base-Base interactions energy: -274.231 where: short stacking energy: -113.929 Base-Backbone interact. energy: -0.113 local terms energy: -119.259931 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -323.331726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.331726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.331726 (E_RNA) where: Base-Base interactions energy: -198.547 where: short stacking energy: -90.631 Base-Backbone interact. energy: -0.255 local terms energy: -125.334757 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -287.038258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.038258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.038258 (E_RNA) where: Base-Base interactions energy: -194.062 where: short stacking energy: -86.423 Base-Backbone interact. energy: 2.391 local terms energy: -95.367535 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -259.583893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.583893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.583893 (E_RNA) where: Base-Base interactions energy: -161.482 where: short stacking energy: -80.023 Base-Backbone interact. energy: 0.531 local terms energy: -98.633340 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -16.316 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: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -245.974432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.974432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.974432 (E_RNA) where: Base-Base interactions energy: -144.448 where: short stacking energy: -62.463 Base-Backbone interact. energy: -0.311 local terms energy: -101.215479 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -235.576914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.576914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.576914 (E_RNA) where: Base-Base interactions energy: -149.993 where: short stacking energy: -69.810 Base-Backbone interact. energy: -0.082 local terms energy: -85.961578 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -191.379477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.379477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.379477 (E_RNA) where: Base-Base interactions energy: -97.380 where: short stacking energy: -43.804 Base-Backbone interact. energy: -1.057 local terms energy: -92.942191 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -126.139990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.139990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.139990 (E_RNA) where: Base-Base interactions energy: -51.332 where: short stacking energy: -39.390 Base-Backbone interact. energy: -0.192 local terms energy: -74.616496 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: 1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -158.839010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.839010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.839010 (E_RNA) where: Base-Base interactions energy: -89.079 where: short stacking energy: -37.932 Base-Backbone interact. energy: 1.808 local terms energy: -71.567727 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -407.674351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.674351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.674351 (E_RNA) where: Base-Base interactions energy: -281.536 where: short stacking energy: -102.293 Base-Backbone interact. energy: -0.450 local terms energy: -125.688608 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -397.012715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.012715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.012715 (E_RNA) where: Base-Base interactions energy: -278.063 where: short stacking energy: -113.225 Base-Backbone interact. energy: -0.234 local terms energy: -118.715911 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -25.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -342.406961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.406961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.406961 (E_RNA) where: Base-Base interactions energy: -232.422 where: short stacking energy: -89.927 Base-Backbone interact. energy: -0.100 local terms energy: -109.884003 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -21.828 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -288.176844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.176844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.176844 (E_RNA) where: Base-Base interactions energy: -182.056 where: short stacking energy: -86.006 Base-Backbone interact. energy: -1.154 local terms energy: -104.966964 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -243.410361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.410361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.410361 (E_RNA) where: Base-Base interactions energy: -146.820 where: short stacking energy: -71.909 Base-Backbone interact. energy: -0.840 local terms energy: -95.750964 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -13.008 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: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -246.422290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.422290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.422290 (E_RNA) where: Base-Base interactions energy: -162.228 where: short stacking energy: -60.756 Base-Backbone interact. energy: -0.818 local terms energy: -83.376478 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -263.141545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.141545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.141545 (E_RNA) where: Base-Base interactions energy: -161.537 where: short stacking energy: -82.240 Base-Backbone interact. energy: -0.499 local terms energy: -101.185470 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -173.865364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.865364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.865364 (E_RNA) where: Base-Base interactions energy: -91.552 where: short stacking energy: -49.759 Base-Backbone interact. energy: -0.823 local terms energy: -81.490302 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -170.003824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.003824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.003824 (E_RNA) where: Base-Base interactions energy: -91.156 where: short stacking energy: -42.550 Base-Backbone interact. energy: 0.973 local terms energy: -79.820709 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -168.643593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.643593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.643593 (E_RNA) where: Base-Base interactions energy: -88.880 where: short stacking energy: -43.625 Base-Backbone interact. energy: -0.323 local terms energy: -80.308287 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -415.325044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.325044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.325044 (E_RNA) where: Base-Base interactions energy: -296.056 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.331 local terms energy: -118.937952 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -394.642631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.642631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.642631 (E_RNA) where: Base-Base interactions energy: -279.842 where: short stacking energy: -109.112 Base-Backbone interact. energy: -0.086 local terms energy: -114.714891 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -338.625516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.625516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.625516 (E_RNA) where: Base-Base interactions energy: -234.725 where: short stacking energy: -85.505 Base-Backbone interact. energy: -0.225 local terms energy: -103.676029 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -304.068955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.068955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.068955 (E_RNA) where: Base-Base interactions energy: -205.026 where: short stacking energy: -79.151 Base-Backbone interact. energy: -1.590 local terms energy: -98.016486 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -18.302 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: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -254.972199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.972199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.972199 (E_RNA) where: Base-Base interactions energy: -158.888 where: short stacking energy: -61.841 Base-Backbone interact. energy: -0.523 local terms energy: -95.636889 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -240.061485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.061485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.061485 (E_RNA) where: Base-Base interactions energy: -139.898 where: short stacking energy: -69.959 Base-Backbone interact. energy: -0.486 local terms energy: -99.676852 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -241.506017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.506017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.506017 (E_RNA) where: Base-Base interactions energy: -147.827 where: short stacking energy: -72.640 Base-Backbone interact. energy: -0.274 local terms energy: -93.405087 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -146.046659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.046659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.046659 (E_RNA) where: Base-Base interactions energy: -63.676 where: short stacking energy: -41.125 Base-Backbone interact. energy: 0.258 local terms energy: -82.628745 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -174.376701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.376701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.376701 (E_RNA) where: Base-Base interactions energy: -94.443 where: short stacking energy: -36.476 Base-Backbone interact. energy: 0.973 local terms energy: -80.905985 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -1.402 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: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -198.525349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.525349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.525349 (E_RNA) where: Base-Base interactions energy: -107.619 where: short stacking energy: -64.859 Base-Backbone interact. energy: -0.236 local terms energy: -90.670294 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -11.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -421.937995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.937995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.937995 (E_RNA) where: Base-Base interactions energy: -288.457 where: short stacking energy: -116.623 Base-Backbone interact. energy: -1.103 local terms energy: -132.666304 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -21.488 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: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -399.552277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.552277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.552277 (E_RNA) where: Base-Base interactions energy: -291.604 where: short stacking energy: -105.935 Base-Backbone interact. energy: -0.989 local terms energy: -106.959593 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -335.984161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.984161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.984161 (E_RNA) where: Base-Base interactions energy: -228.969 where: short stacking energy: -89.890 Base-Backbone interact. energy: -0.667 local terms energy: -106.347634 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -14.652 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: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -280.161620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.161620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.161620 (E_RNA) where: Base-Base interactions energy: -188.692 where: short stacking energy: -84.916 Base-Backbone interact. energy: -0.240 local terms energy: -91.230081 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -10.438 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: 387 Temperature: 1.100000 Total energy: -253.874548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.874548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.874548 (E_RNA) where: Base-Base interactions energy: -157.240 where: short stacking energy: -64.472 Base-Backbone interact. energy: -0.430 local terms energy: -96.437939 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -12.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -257.071589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.071589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.071589 (E_RNA) where: Base-Base interactions energy: -156.195 where: short stacking energy: -76.665 Base-Backbone interact. energy: -0.603 local terms energy: -100.274141 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -238.784201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.784201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.784201 (E_RNA) where: Base-Base interactions energy: -139.532 where: short stacking energy: -57.574 Base-Backbone interact. energy: -0.118 local terms energy: -99.487024 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -194.872123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.872123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.872123 (E_RNA) where: Base-Base interactions energy: -110.518 where: short stacking energy: -65.680 Base-Backbone interact. energy: -0.391 local terms energy: -83.962844 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -9.939 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: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -134.190807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.190807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.190807 (E_RNA) where: Base-Base interactions energy: -67.538 where: short stacking energy: -37.375 Base-Backbone interact. energy: -0.198 local terms energy: -67.643221 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -2.101 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: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -174.278050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.278050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.278050 (E_RNA) where: Base-Base interactions energy: -95.864 where: short stacking energy: -38.804 Base-Backbone interact. energy: -1.014 local terms energy: -77.400559 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -423.579428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.579428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.579428 (E_RNA) where: Base-Base interactions energy: -308.112 where: short stacking energy: -113.871 Base-Backbone interact. energy: 1.438 local terms energy: -116.913760 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -394.825178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.825178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.825178 (E_RNA) where: Base-Base interactions energy: -283.080 where: short stacking energy: -110.932 Base-Backbone interact. energy: 0.467 local terms energy: -112.212439 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -307.571790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.571790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.571790 (E_RNA) where: Base-Base interactions energy: -203.968 where: short stacking energy: -83.039 Base-Backbone interact. energy: -0.225 local terms energy: -103.596674 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -15.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -316.262373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.262373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.262373 (E_RNA) where: Base-Base interactions energy: -206.373 where: short stacking energy: -91.188 Base-Backbone interact. energy: -0.268 local terms energy: -109.901098 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -275.670664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.670664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.670664 (E_RNA) where: Base-Base interactions energy: -160.993 where: short stacking energy: -88.981 Base-Backbone interact. energy: 0.468 local terms energy: -115.600847 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -257.806633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.806633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.806633 (E_RNA) where: Base-Base interactions energy: -154.496 where: short stacking energy: -61.120 Base-Backbone interact. energy: 0.340 local terms energy: -103.941143 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -246.849506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.849506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.849506 (E_RNA) where: Base-Base interactions energy: -151.573 where: short stacking energy: -60.756 Base-Backbone interact. energy: -0.415 local terms energy: -94.861626 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -10.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -191.109044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.109044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.109044 (E_RNA) where: Base-Base interactions energy: -108.634 where: short stacking energy: -64.177 Base-Backbone interact. energy: -0.282 local terms energy: -83.298998 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -10.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -143.474544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.474544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.474544 (E_RNA) where: Base-Base interactions energy: -57.063 where: short stacking energy: -29.790 Base-Backbone interact. energy: -0.160 local terms energy: -86.502337 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -132.439390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.439390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.439390 (E_RNA) where: Base-Base interactions energy: -52.651 where: short stacking energy: -37.050 Base-Backbone interact. energy: -0.347 local terms energy: -79.441244 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -412.657620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.657620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.657620 (E_RNA) where: Base-Base interactions energy: -291.435 where: short stacking energy: -115.589 Base-Backbone interact. energy: 0.401 local terms energy: -121.623594 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -399.558701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.558701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.558701 (E_RNA) where: Base-Base interactions energy: -277.094 where: short stacking energy: -108.939 Base-Backbone interact. energy: -0.533 local terms energy: -121.930807 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -22.024 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: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -320.385665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.385665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.385665 (E_RNA) where: Base-Base interactions energy: -217.095 where: short stacking energy: -93.600 Base-Backbone interact. energy: -0.730 local terms energy: -103.030441 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -330.120998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.120998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.120998 (E_RNA) where: Base-Base interactions energy: -223.371 where: short stacking energy: -93.723 Base-Backbone interact. energy: -0.387 local terms energy: -106.363817 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -265.513166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.513166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.513166 (E_RNA) where: Base-Base interactions energy: -160.297 where: short stacking energy: -66.824 Base-Backbone interact. energy: 0.010 local terms energy: -105.225809 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -14.210 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: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -249.921497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.921497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.921497 (E_RNA) where: Base-Base interactions energy: -158.654 where: short stacking energy: -73.458 Base-Backbone interact. energy: -1.776 local terms energy: -89.491743 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -266.740931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.740931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.740931 (E_RNA) where: Base-Base interactions energy: -184.311 where: short stacking energy: -84.348 Base-Backbone interact. energy: 0.461 local terms energy: -83.635085 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -217.113734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.113734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.113734 (E_RNA) where: Base-Base interactions energy: -134.902 where: short stacking energy: -51.843 Base-Backbone interact. energy: -0.457 local terms energy: -81.893602 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -136.439874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.439874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.439874 (E_RNA) where: Base-Base interactions energy: -62.105 where: short stacking energy: -40.592 Base-Backbone interact. energy: -0.883 local terms energy: -75.998953 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -117.807303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.807303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.807303 (E_RNA) where: Base-Base interactions energy: -49.066 where: short stacking energy: -33.767 Base-Backbone interact. energy: 1.340 local terms energy: -70.081663 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -2.471 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: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -418.462563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.462563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.462563 (E_RNA) where: Base-Base interactions energy: -296.582 where: short stacking energy: -111.971 Base-Backbone interact. energy: -0.908 local terms energy: -120.972614 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -27.032 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: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -394.600360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.600360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.600360 (E_RNA) where: Base-Base interactions energy: -277.701 where: short stacking energy: -104.383 Base-Backbone interact. energy: -0.976 local terms energy: -115.922866 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -22.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -321.536488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.536488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.536488 (E_RNA) where: Base-Base interactions energy: -214.803 where: short stacking energy: -90.648 Base-Backbone interact. energy: -0.846 local terms energy: -107.633307 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -322.117303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.117303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.117303 (E_RNA) where: Base-Base interactions energy: -218.266 where: short stacking energy: -93.031 Base-Backbone interact. energy: 1.159 local terms energy: -105.427809 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -236.822729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.822729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.822729 (E_RNA) where: Base-Base interactions energy: -144.243 where: short stacking energy: -62.407 Base-Backbone interact. energy: -0.552 local terms energy: -92.027814 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -13.775 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: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -247.731544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.731544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.731544 (E_RNA) where: Base-Base interactions energy: -150.524 where: short stacking energy: -62.151 Base-Backbone interact. energy: 0.087 local terms energy: -97.295103 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -10.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -272.462875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.462875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.462875 (E_RNA) where: Base-Base interactions energy: -180.412 where: short stacking energy: -79.871 Base-Backbone interact. energy: -0.375 local terms energy: -92.372315 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -191.875595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.875595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.875595 (E_RNA) where: Base-Base interactions energy: -101.019 where: short stacking energy: -51.873 Base-Backbone interact. energy: -0.379 local terms energy: -91.764465 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -135.884767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.884767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.884767 (E_RNA) where: Base-Base interactions energy: -54.773 where: short stacking energy: -42.326 Base-Backbone interact. energy: -0.157 local terms energy: -80.955380 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -115.959067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.959067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.959067 (E_RNA) where: Base-Base interactions energy: -34.513 where: short stacking energy: -33.091 Base-Backbone interact. energy: -0.215 local terms energy: -81.231387 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -408.531830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.531830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.531830 (E_RNA) where: Base-Base interactions energy: -288.436 where: short stacking energy: -109.505 Base-Backbone interact. energy: -0.750 local terms energy: -119.345985 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -392.472589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.472589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.472589 (E_RNA) where: Base-Base interactions energy: -275.148 where: short stacking energy: -103.912 Base-Backbone interact. energy: -0.236 local terms energy: -117.088734 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -23.603 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: 391 Temperature: 1.000000 Total energy: -318.419139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.419139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.419139 (E_RNA) where: Base-Base interactions energy: -217.005 where: short stacking energy: -101.113 Base-Backbone interact. energy: 0.478 local terms energy: -102.498225 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -20.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -314.490165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.490165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.490165 (E_RNA) where: Base-Base interactions energy: -213.212 where: short stacking energy: -87.862 Base-Backbone interact. energy: -1.394 local terms energy: -101.076556 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -253.073934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.073934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.073934 (E_RNA) where: Base-Base interactions energy: -153.970 where: short stacking energy: -73.610 Base-Backbone interact. energy: -0.665 local terms energy: -98.952041 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -292.167695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.167695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.167695 (E_RNA) where: Base-Base interactions energy: -191.122 where: short stacking energy: -85.728 Base-Backbone interact. energy: -0.461 local terms energy: -100.585213 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -17.572 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: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -255.059631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.059631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.059631 (E_RNA) where: Base-Base interactions energy: -163.457 where: short stacking energy: -65.471 Base-Backbone interact. energy: 0.501 local terms energy: -92.104367 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -175.991255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.991255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.991255 (E_RNA) where: Base-Base interactions energy: -91.095 where: short stacking energy: -49.812 Base-Backbone interact. energy: -0.339 local terms energy: -84.556936 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -11.022 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: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -129.830109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.830109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.830109 (E_RNA) where: Base-Base interactions energy: -47.749 where: short stacking energy: -43.196 Base-Backbone interact. energy: -1.587 local terms energy: -83.117748 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.624 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -116.050595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.050595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.050595 (E_RNA) where: Base-Base interactions energy: -40.364 where: short stacking energy: -40.364 Base-Backbone interact. energy: -0.190 local terms energy: -75.496886 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -0.041 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: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -420.877436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.877436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.877436 (E_RNA) where: Base-Base interactions energy: -291.364 where: short stacking energy: -109.803 Base-Backbone interact. energy: -0.401 local terms energy: -130.083000 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -395.083944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.083944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.083944 (E_RNA) where: Base-Base interactions energy: -273.472 where: short stacking energy: -108.677 Base-Backbone interact. energy: -1.095 local terms energy: -120.517370 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -18.329 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: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -335.580809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.580809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.580809 (E_RNA) where: Base-Base interactions energy: -229.280 where: short stacking energy: -99.164 Base-Backbone interact. energy: -0.009 local terms energy: -109.868355 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -311.132224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.132224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.132224 (E_RNA) where: Base-Base interactions energy: -209.307 where: short stacking energy: -83.801 Base-Backbone interact. energy: -0.753 local terms energy: -101.072303 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -296.813591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.813591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.813591 (E_RNA) where: Base-Base interactions energy: -192.061 where: short stacking energy: -77.513 Base-Backbone interact. energy: -0.391 local terms energy: -106.145093 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -255.894773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.894773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.894773 (E_RNA) where: Base-Base interactions energy: -154.793 where: short stacking energy: -80.789 Base-Backbone interact. energy: 2.146 local terms energy: -103.248134 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -242.375262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.375262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.375262 (E_RNA) where: Base-Base interactions energy: -145.831 where: short stacking energy: -67.859 Base-Backbone interact. energy: 3.204 local terms energy: -99.748953 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -15.571 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: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -183.854787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.854787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.854787 (E_RNA) where: Base-Base interactions energy: -105.857 where: short stacking energy: -62.988 Base-Backbone interact. energy: -0.146 local terms energy: -77.851362 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -11.018 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -14.815 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: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -134.983703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.983703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.983703 (E_RNA) where: Base-Base interactions energy: -60.087 where: short stacking energy: -48.334 Base-Backbone interact. energy: -0.091 local terms energy: -75.321186 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -114.674699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.674699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.674699 (E_RNA) where: Base-Base interactions energy: -41.340 where: short stacking energy: -40.760 Base-Backbone interact. energy: -0.654 local terms energy: -74.048301 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -406.413333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.413333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.413333 (E_RNA) where: Base-Base interactions energy: -289.671 where: short stacking energy: -102.276 Base-Backbone interact. energy: -0.100 local terms energy: -116.642508 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -395.888180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.888180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.888180 (E_RNA) where: Base-Base interactions energy: -275.962 where: short stacking energy: -103.021 Base-Backbone interact. energy: -0.774 local terms energy: -119.151849 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -20.016 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -339.492408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.492408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.492408 (E_RNA) where: Base-Base interactions energy: -229.692 where: short stacking energy: -103.008 Base-Backbone interact. energy: -0.604 local terms energy: -110.780629 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -303.230105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.230105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.230105 (E_RNA) where: Base-Base interactions energy: -196.556 where: short stacking energy: -83.452 Base-Backbone interact. energy: -0.843 local terms energy: -106.024151 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -15.605 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: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -296.639337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.639337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.639337 (E_RNA) where: Base-Base interactions energy: -196.521 where: short stacking energy: -79.436 Base-Backbone interact. energy: -0.678 local terms energy: -100.277626 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -17.712 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: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -257.517089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.517089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.517089 (E_RNA) where: Base-Base interactions energy: -176.954 where: short stacking energy: -60.511 Base-Backbone interact. energy: 5.359 local terms energy: -85.923041 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -9.721 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: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -220.687708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.687708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.687708 (E_RNA) where: Base-Base interactions energy: -137.443 where: short stacking energy: -55.314 Base-Backbone interact. energy: -0.971 local terms energy: -82.369133 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -192.004288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.004288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.004288 (E_RNA) where: Base-Base interactions energy: -97.962 where: short stacking energy: -52.304 Base-Backbone interact. energy: -0.190 local terms energy: -93.852360 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -8.623 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: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -130.796620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.796620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.796620 (E_RNA) where: Base-Base interactions energy: -51.571 where: short stacking energy: -34.601 Base-Backbone interact. energy: -0.598 local terms energy: -78.781399 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -107.504099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.504099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.504099 (E_RNA) where: Base-Base interactions energy: -44.885 where: short stacking energy: -44.741 Base-Backbone interact. energy: -0.162 local terms energy: -63.493849 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: 0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -411.805323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.805323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.805323 (E_RNA) where: Base-Base interactions energy: -294.247 where: short stacking energy: -106.049 Base-Backbone interact. energy: -0.627 local terms energy: -117.152842 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -381.994442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.994442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.994442 (E_RNA) where: Base-Base interactions energy: -270.764 where: short stacking energy: -110.723 Base-Backbone interact. energy: 0.402 local terms energy: -111.632700 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -22.875 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: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -320.288682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.288682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.288682 (E_RNA) where: Base-Base interactions energy: -222.695 where: short stacking energy: -96.104 Base-Backbone interact. energy: -0.259 local terms energy: -97.334838 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -14.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -325.435050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.435050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.435050 (E_RNA) where: Base-Base interactions energy: -223.200 where: short stacking energy: -90.459 Base-Backbone interact. energy: -0.008 local terms energy: -103.457116 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -291.784600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.784600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.784600 (E_RNA) where: Base-Base interactions energy: -185.847 where: short stacking energy: -92.766 Base-Backbone interact. energy: 2.718 local terms energy: -109.748938 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -246.865990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.865990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.865990 (E_RNA) where: Base-Base interactions energy: -155.279 where: short stacking energy: -67.212 Base-Backbone interact. energy: -0.316 local terms energy: -91.270586 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -13.478 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: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -223.134452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.134452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.134452 (E_RNA) where: Base-Base interactions energy: -141.856 where: short stacking energy: -67.162 Base-Backbone interact. energy: -1.025 local terms energy: -80.254219 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -5.279 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: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -225.754523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.754523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.754523 (E_RNA) where: Base-Base interactions energy: -133.667 where: short stacking energy: -65.760 Base-Backbone interact. energy: -0.290 local terms energy: -91.796841 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -11.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -123.348286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.348286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.348286 (E_RNA) where: Base-Base interactions energy: -44.335 where: short stacking energy: -38.931 Base-Backbone interact. energy: -2.138 local terms energy: -77.227362 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -6.934 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -9.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -119.147892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.147892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.147892 (E_RNA) where: Base-Base interactions energy: -46.538 where: short stacking energy: -40.938 Base-Backbone interact. energy: -0.708 local terms energy: -72.180137 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -3.530 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -419.896050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.896050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.896050 (E_RNA) where: Base-Base interactions energy: -298.636 where: short stacking energy: -112.462 Base-Backbone interact. energy: -0.358 local terms energy: -120.902106 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -382.642107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.642107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.642107 (E_RNA) where: Base-Base interactions energy: -276.022 where: short stacking energy: -101.428 Base-Backbone interact. energy: -0.814 local terms energy: -105.806175 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -23.770 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: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -328.778076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.778076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.778076 (E_RNA) where: Base-Base interactions energy: -222.145 where: short stacking energy: -97.913 Base-Backbone interact. energy: -0.098 local terms energy: -106.535466 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -278.767625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.767625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.767625 (E_RNA) where: Base-Base interactions energy: -174.989 where: short stacking energy: -84.804 Base-Backbone interact. energy: -1.036 local terms energy: -103.692018 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -323.230676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.230676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.230676 (E_RNA) where: Base-Base interactions energy: -216.445 where: short stacking energy: -82.774 Base-Backbone interact. energy: 1.043 local terms energy: -108.443573 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -255.046500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.046500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.046500 (E_RNA) where: Base-Base interactions energy: -146.306 where: short stacking energy: -65.737 Base-Backbone interact. energy: -0.715 local terms energy: -108.026043 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -235.277553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.277553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.277553 (E_RNA) where: Base-Base interactions energy: -144.666 where: short stacking energy: -74.332 Base-Backbone interact. energy: -0.238 local terms energy: -90.374380 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -15.346 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: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -179.561456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.561456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.561456 (E_RNA) where: Base-Base interactions energy: -95.819 where: short stacking energy: -39.806 Base-Backbone interact. energy: -0.434 local terms energy: -83.308133 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -4.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -115.382091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.382091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.382091 (E_RNA) where: Base-Base interactions energy: -40.997 where: short stacking energy: -26.506 Base-Backbone interact. energy: -0.552 local terms energy: -74.213693 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: 2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -105.501752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.501752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.501752 (E_RNA) where: Base-Base interactions energy: -45.223 where: short stacking energy: -24.719 Base-Backbone interact. energy: 0.181 local terms energy: -62.581226 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: 3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -411.181234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.181234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.181234 (E_RNA) where: Base-Base interactions energy: -283.821 where: short stacking energy: -101.590 Base-Backbone interact. energy: -0.977 local terms energy: -126.383293 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -20.106 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: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -383.783185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.783185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.783185 (E_RNA) where: Base-Base interactions energy: -262.969 where: short stacking energy: -104.468 Base-Backbone interact. energy: -0.257 local terms energy: -120.557319 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -328.626553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.626553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.626553 (E_RNA) where: Base-Base interactions energy: -216.652 where: short stacking energy: -95.150 Base-Backbone interact. energy: -0.640 local terms energy: -111.334437 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -15.228 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: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -329.139835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.139835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.139835 (E_RNA) where: Base-Base interactions energy: -225.070 where: short stacking energy: -87.002 Base-Backbone interact. energy: -0.332 local terms energy: -103.949536 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -306.408340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.408340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.408340 (E_RNA) where: Base-Base interactions energy: -208.872 where: short stacking energy: -85.443 Base-Backbone interact. energy: -0.124 local terms energy: -98.266743 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -250.888555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.888555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.888555 (E_RNA) where: Base-Base interactions energy: -166.862 where: short stacking energy: -65.353 Base-Backbone interact. energy: 0.851 local terms energy: -84.876883 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -8.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -202.502420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.502420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.502420 (E_RNA) where: Base-Base interactions energy: -115.338 where: short stacking energy: -68.148 Base-Backbone interact. energy: 1.885 local terms energy: -89.049297 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -8.039 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: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -186.892818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.892818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.892818 (E_RNA) where: Base-Base interactions energy: -103.341 where: short stacking energy: -41.899 Base-Backbone interact. energy: -0.375 local terms energy: -83.176171 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -121.305655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.305655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.305655 (E_RNA) where: Base-Base interactions energy: -51.492 where: short stacking energy: -32.953 Base-Backbone interact. energy: -0.354 local terms energy: -69.459860 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -9.810 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -116.858215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.858215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.858215 (E_RNA) where: Base-Base interactions energy: -37.633 where: short stacking energy: -32.314 Base-Backbone interact. energy: -0.415 local terms energy: -78.809852 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: 1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -406.602405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.602405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.602405 (E_RNA) where: Base-Base interactions energy: -298.717 where: short stacking energy: -115.983 Base-Backbone interact. energy: -0.500 local terms energy: -108.175123 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -374.277255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.277255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.277255 (E_RNA) where: Base-Base interactions energy: -255.366 where: short stacking energy: -101.852 Base-Backbone interact. energy: -0.321 local terms energy: -118.590006 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -336.741746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.741746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.741746 (E_RNA) where: Base-Base interactions energy: -223.238 where: short stacking energy: -93.910 Base-Backbone interact. energy: -0.899 local terms energy: -112.605343 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -21.438 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: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -306.542888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.542888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.542888 (E_RNA) where: Base-Base interactions energy: -203.411 where: short stacking energy: -85.362 Base-Backbone interact. energy: -0.512 local terms energy: -104.586378 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -293.910167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.910167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.910167 (E_RNA) where: Base-Base interactions energy: -195.392 where: short stacking energy: -79.748 Base-Backbone interact. energy: -0.469 local terms energy: -98.048830 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -13.238 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: 397 Temperature: 1.150000 Total energy: -243.294006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.294006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.294006 (E_RNA) where: Base-Base interactions energy: -151.660 where: short stacking energy: -59.406 Base-Backbone interact. energy: -0.138 local terms energy: -91.496187 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -210.622641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.622641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.622641 (E_RNA) where: Base-Base interactions energy: -128.646 where: short stacking energy: -65.153 Base-Backbone interact. energy: 0.453 local terms energy: -82.429727 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -192.002949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.002949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.002949 (E_RNA) where: Base-Base interactions energy: -112.083 where: short stacking energy: -58.514 Base-Backbone interact. energy: 0.156 local terms energy: -80.075741 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -5.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -120.230423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.230423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.230423 (E_RNA) where: Base-Base interactions energy: -46.933 where: short stacking energy: -44.265 Base-Backbone interact. energy: -0.167 local terms energy: -73.150417 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: 1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -134.475455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.475455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.475455 (E_RNA) where: Base-Base interactions energy: -58.121 where: short stacking energy: -53.263 Base-Backbone interact. energy: -0.889 local terms energy: -76.931967 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -419.842638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.842638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.842638 (E_RNA) where: Base-Base interactions energy: -294.609 where: short stacking energy: -118.423 Base-Backbone interact. energy: -0.967 local terms energy: -125.945764 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -378.413080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.413080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.413080 (E_RNA) where: Base-Base interactions energy: -269.873 where: short stacking energy: -95.313 Base-Backbone interact. energy: -0.530 local terms energy: -108.009839 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -21.337 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: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -341.128751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.128751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.128751 (E_RNA) where: Base-Base interactions energy: -225.966 where: short stacking energy: -102.903 Base-Backbone interact. energy: -1.273 local terms energy: -113.890283 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -302.879982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.879982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.879982 (E_RNA) where: Base-Base interactions energy: -196.740 where: short stacking energy: -71.874 Base-Backbone interact. energy: -0.172 local terms energy: -106.371794 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -298.346280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.346280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.346280 (E_RNA) where: Base-Base interactions energy: -191.855 where: short stacking energy: -81.033 Base-Backbone interact. energy: -0.153 local terms energy: -106.459582 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -258.474214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.474214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.474214 (E_RNA) where: Base-Base interactions energy: -158.127 where: short stacking energy: -70.701 Base-Backbone interact. energy: -0.558 local terms energy: -99.895078 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -200.964555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.964555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.964555 (E_RNA) where: Base-Base interactions energy: -114.211 where: short stacking energy: -65.696 Base-Backbone interact. energy: -0.682 local terms energy: -86.070959 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -8.654 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: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -185.582043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.582043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.582043 (E_RNA) where: Base-Base interactions energy: -110.919 where: short stacking energy: -43.546 Base-Backbone interact. energy: -0.488 local terms energy: -74.175424 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: 4.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -116.733289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.733289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.733289 (E_RNA) where: Base-Base interactions energy: -46.648 where: short stacking energy: -39.673 Base-Backbone interact. energy: 1.746 local terms energy: -71.866526 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: 2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -111.631732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.631732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.631732 (E_RNA) where: Base-Base interactions energy: -33.991 where: short stacking energy: -33.031 Base-Backbone interact. energy: 0.786 local terms energy: -78.426046 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -6.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -414.712315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.712315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.712315 (E_RNA) where: Base-Base interactions energy: -298.924 where: short stacking energy: -105.843 Base-Backbone interact. energy: -1.414 local terms energy: -114.434383 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -390.963029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.963029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.963029 (E_RNA) where: Base-Base interactions energy: -266.567 where: short stacking energy: -113.102 Base-Backbone interact. energy: -0.194 local terms energy: -124.202645 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -348.239830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.239830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.239830 (E_RNA) where: Base-Base interactions energy: -241.805 where: short stacking energy: -92.835 Base-Backbone interact. energy: -1.085 local terms energy: -105.349741 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -16.092 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: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -297.172245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.172245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.172245 (E_RNA) where: Base-Base interactions energy: -196.669 where: short stacking energy: -77.721 Base-Backbone interact. energy: 0.706 local terms energy: -101.208718 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -288.611635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.611635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.611635 (E_RNA) where: Base-Base interactions energy: -191.996 where: short stacking energy: -79.627 Base-Backbone interact. energy: 0.274 local terms energy: -99.113604 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -11.358 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: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -233.188122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.188122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.188122 (E_RNA) where: Base-Base interactions energy: -148.456 where: short stacking energy: -68.795 Base-Backbone interact. energy: 0.532 local terms energy: -85.264357 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -225.336033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.336033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.336033 (E_RNA) where: Base-Base interactions energy: -133.559 where: short stacking energy: -63.076 Base-Backbone interact. energy: 1.009 local terms energy: -94.458174 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -188.463995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.463995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.463995 (E_RNA) where: Base-Base interactions energy: -108.182 where: short stacking energy: -51.354 Base-Backbone interact. energy: -0.217 local terms energy: -80.064960 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -5.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -124.981445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.981445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.981445 (E_RNA) where: Base-Base interactions energy: -43.581 where: short stacking energy: -40.625 Base-Backbone interact. energy: -0.189 local terms energy: -81.211608 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -9.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -108.420495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.420495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.420495 (E_RNA) where: Base-Base interactions energy: -44.683 where: short stacking energy: -35.713 Base-Backbone interact. energy: -0.218 local terms energy: -63.519785 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: 3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -416.396896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.396896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.396896 (E_RNA) where: Base-Base interactions energy: -302.489 where: short stacking energy: -119.824 Base-Backbone interact. energy: 0.261 local terms energy: -114.169395 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -28.424 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: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -402.499558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.499558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.499558 (E_RNA) where: Base-Base interactions energy: -287.548 where: short stacking energy: -112.451 Base-Backbone interact. energy: -0.482 local terms energy: -114.469174 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -29.401 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: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -339.916167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.916167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.916167 (E_RNA) where: Base-Base interactions energy: -228.626 where: short stacking energy: -107.758 Base-Backbone interact. energy: 1.659 local terms energy: -112.949105 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -313.407919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.407919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.407919 (E_RNA) where: Base-Base interactions energy: -199.906 where: short stacking energy: -85.392 Base-Backbone interact. energy: -0.979 local terms energy: -112.522554 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -267.103440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.103440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.103440 (E_RNA) where: Base-Base interactions energy: -163.689 where: short stacking energy: -73.144 Base-Backbone interact. energy: -1.494 local terms energy: -101.920176 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -236.428059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.428059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.428059 (E_RNA) where: Base-Base interactions energy: -138.851 where: short stacking energy: -64.998 Base-Backbone interact. energy: -0.398 local terms energy: -97.507194 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -234.444376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.444376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.444376 (E_RNA) where: Base-Base interactions energy: -142.104 where: short stacking energy: -52.968 Base-Backbone interact. energy: -0.233 local terms energy: -92.107837 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -10.040 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: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -187.413366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.413366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.413366 (E_RNA) where: Base-Base interactions energy: -102.105 where: short stacking energy: -55.185 Base-Backbone interact. energy: -0.745 local terms energy: -84.563955 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -121.048773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.048773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.048773 (E_RNA) where: Base-Base interactions energy: -59.035 where: short stacking energy: -54.250 Base-Backbone interact. energy: 1.843 local terms energy: -64.141698 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -130.907376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.907376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.907376 (E_RNA) where: Base-Base interactions energy: -50.605 where: short stacking energy: -28.006 Base-Backbone interact. energy: -0.723 local terms energy: -79.579020 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: 3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -414.154636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.154636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.154636 (E_RNA) where: Base-Base interactions energy: -300.436 where: short stacking energy: -116.520 Base-Backbone interact. energy: -0.296 local terms energy: -114.477787 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -18.399 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: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -375.600326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.600326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.600326 (E_RNA) where: Base-Base interactions energy: -259.493 where: short stacking energy: -109.532 Base-Backbone interact. energy: -0.692 local terms energy: -115.415454 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -24.990 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: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -354.999839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.999839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.999839 (E_RNA) where: Base-Base interactions energy: -235.454 where: short stacking energy: -95.548 Base-Backbone interact. energy: -2.389 local terms energy: -117.156197 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -24.365 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: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -309.545469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.545469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.545469 (E_RNA) where: Base-Base interactions energy: -222.855 where: short stacking energy: -88.936 Base-Backbone interact. energy: 1.630 local terms energy: -88.320370 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -15.351 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: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -263.520028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.520028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.520028 (E_RNA) where: Base-Base interactions energy: -170.031 where: short stacking energy: -72.901 Base-Backbone interact. energy: -0.661 local terms energy: -92.827434 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -10.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -247.658012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.658012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.658012 (E_RNA) where: Base-Base interactions energy: -151.427 where: short stacking energy: -70.705 Base-Backbone interact. energy: -0.100 local terms energy: -96.130700 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -10.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -241.368615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.368615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.368615 (E_RNA) where: Base-Base interactions energy: -140.524 where: short stacking energy: -70.045 Base-Backbone interact. energy: 0.926 local terms energy: -101.770296 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -185.268612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.268612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.268612 (E_RNA) where: Base-Base interactions energy: -98.045 where: short stacking energy: -57.876 Base-Backbone interact. energy: 0.955 local terms energy: -88.903971 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -7.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -123.685178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.685178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.685178 (E_RNA) where: Base-Base interactions energy: -50.097 where: short stacking energy: -46.697 Base-Backbone interact. energy: -0.187 local terms energy: -73.401294 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -8.438 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: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -113.783378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.783378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.783378 (E_RNA) where: Base-Base interactions energy: -41.670 where: short stacking energy: -41.455 Base-Backbone interact. energy: -0.132 local terms energy: -71.981396 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: 0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -416.170409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.170409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.170409 (E_RNA) where: Base-Base interactions energy: -303.582 where: short stacking energy: -113.102 Base-Backbone interact. energy: -1.195 local terms energy: -111.393595 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -19.963 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: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -377.244854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.244854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.244854 (E_RNA) where: Base-Base interactions energy: -261.215 where: short stacking energy: -97.244 Base-Backbone interact. energy: -0.439 local terms energy: -115.590639 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -15.686 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: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -314.420061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.420061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.420061 (E_RNA) where: Base-Base interactions energy: -208.867 where: short stacking energy: -90.582 Base-Backbone interact. energy: -0.941 local terms energy: -104.612352 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -350.096189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.096189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.096189 (E_RNA) where: Base-Base interactions energy: -235.476 where: short stacking energy: -90.937 Base-Backbone interact. energy: -0.342 local terms energy: -114.278116 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -22.015 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: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -257.174073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.174073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.174073 (E_RNA) where: Base-Base interactions energy: -159.002 where: short stacking energy: -68.041 Base-Backbone interact. energy: 0.072 local terms energy: -98.244385 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -12.873 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: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -232.239623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.239623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.239623 (E_RNA) where: Base-Base interactions energy: -141.289 where: short stacking energy: -66.574 Base-Backbone interact. energy: -0.866 local terms energy: -91.334105 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -8.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -201.832035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.832035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.832035 (E_RNA) where: Base-Base interactions energy: -110.617 where: short stacking energy: -63.722 Base-Backbone interact. energy: 0.966 local terms energy: -93.979643 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -211.453804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.453804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.453804 (E_RNA) where: Base-Base interactions energy: -126.206 where: short stacking energy: -54.354 Base-Backbone interact. energy: -0.767 local terms energy: -84.481019 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -134.161679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.161679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.161679 (E_RNA) where: Base-Base interactions energy: -56.869 where: short stacking energy: -47.199 Base-Backbone interact. energy: 5.809 local terms energy: -83.101435 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -5.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -113.544004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.544004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.544004 (E_RNA) where: Base-Base interactions energy: -47.143 where: short stacking energy: -27.415 Base-Backbone interact. energy: 0.005 local terms energy: -67.260987 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: 5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -408.217757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.217757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.217757 (E_RNA) where: Base-Base interactions energy: -289.867 where: short stacking energy: -108.848 Base-Backbone interact. energy: -0.525 local terms energy: -117.825580 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -392.192342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.192342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.192342 (E_RNA) where: Base-Base interactions energy: -276.962 where: short stacking energy: -108.784 Base-Backbone interact. energy: -0.245 local terms energy: -114.985569 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -313.047958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.047958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.047958 (E_RNA) where: Base-Base interactions energy: -218.798 where: short stacking energy: -83.896 Base-Backbone interact. energy: 2.137 local terms energy: -96.386952 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -330.731358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.731358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.731358 (E_RNA) where: Base-Base interactions energy: -230.081 where: short stacking energy: -94.056 Base-Backbone interact. energy: 0.038 local terms energy: -100.688690 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -17.463 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: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -260.929433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.929433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.929433 (E_RNA) where: Base-Base interactions energy: -176.503 where: short stacking energy: -87.827 Base-Backbone interact. energy: 0.539 local terms energy: -85.288233 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -238.443115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.443115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.443115 (E_RNA) where: Base-Base interactions energy: -142.812 where: short stacking energy: -61.377 Base-Backbone interact. energy: 1.226 local terms energy: -98.059338 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -208.768817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.768817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.768817 (E_RNA) where: Base-Base interactions energy: -110.947 where: short stacking energy: -53.454 Base-Backbone interact. energy: 0.462 local terms energy: -98.311086 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -12.610 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: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -206.603151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.603151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.603151 (E_RNA) where: Base-Base interactions energy: -130.616 where: short stacking energy: -54.817 Base-Backbone interact. energy: -1.861 local terms energy: -74.126244 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -123.120873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.120873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.120873 (E_RNA) where: Base-Base interactions energy: -50.080 where: short stacking energy: -37.082 Base-Backbone interact. energy: 0.480 local terms energy: -73.520932 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -16.060 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: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -125.529843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.529843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.529843 (E_RNA) where: Base-Base interactions energy: -46.854 where: short stacking energy: -45.647 Base-Backbone interact. energy: -0.249 local terms energy: -78.570589 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -396.879175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.879175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.879175 (E_RNA) where: Base-Base interactions energy: -269.252 where: short stacking energy: -110.242 Base-Backbone interact. energy: -1.250 local terms energy: -126.377329 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -29.653 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: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -399.802968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.802968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.802968 (E_RNA) where: Base-Base interactions energy: -289.571 where: short stacking energy: -110.009 Base-Backbone interact. energy: 0.177 local terms energy: -110.408988 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -26.208 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: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -332.058751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.058751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.058751 (E_RNA) where: Base-Base interactions energy: -224.049 where: short stacking energy: -86.828 Base-Backbone interact. energy: 0.785 local terms energy: -108.795162 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -18.510 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: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -305.101885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.101885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.101885 (E_RNA) where: Base-Base interactions energy: -202.489 where: short stacking energy: -83.381 Base-Backbone interact. energy: -0.419 local terms energy: -102.193809 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -18.626 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: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -256.532478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.532478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.532478 (E_RNA) where: Base-Base interactions energy: -148.350 where: short stacking energy: -78.553 Base-Backbone interact. energy: -0.371 local terms energy: -107.811330 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -20.077 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: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -248.147398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.147398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.147398 (E_RNA) where: Base-Base interactions energy: -157.591 where: short stacking energy: -70.894 Base-Backbone interact. energy: 0.052 local terms energy: -90.608086 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -207.935393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.935393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.935393 (E_RNA) where: Base-Base interactions energy: -106.882 where: short stacking energy: -53.668 Base-Backbone interact. energy: -1.309 local terms energy: -99.744813 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -11.451 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: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -191.674622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.674622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.674622 (E_RNA) where: Base-Base interactions energy: -112.759 where: short stacking energy: -66.242 Base-Backbone interact. energy: -0.771 local terms energy: -78.153782 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -3.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -160.478738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.478738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.478738 (E_RNA) where: Base-Base interactions energy: -72.641 where: short stacking energy: -40.136 Base-Backbone interact. energy: -0.040 local terms energy: -89.633468 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -105.338463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.338463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.338463 (E_RNA) where: Base-Base interactions energy: -35.182 where: short stacking energy: -32.096 Base-Backbone interact. energy: -0.592 local terms energy: -70.070387 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: 2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -408.069366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.069366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.069366 (E_RNA) where: Base-Base interactions energy: -291.636 where: short stacking energy: -112.233 Base-Backbone interact. energy: -0.624 local terms energy: -115.809135 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -17.326 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: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -406.213738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.213738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.213738 (E_RNA) where: Base-Base interactions energy: -289.052 where: short stacking energy: -102.032 Base-Backbone interact. energy: -0.650 local terms energy: -116.512423 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -340.659768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.659768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.659768 (E_RNA) where: Base-Base interactions energy: -231.711 where: short stacking energy: -97.585 Base-Backbone interact. energy: -0.677 local terms energy: -108.271962 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -326.569080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.569080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.569080 (E_RNA) where: Base-Base interactions energy: -210.638 where: short stacking energy: -95.739 Base-Backbone interact. energy: -0.986 local terms energy: -114.945290 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -30.415 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: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -253.931044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.931044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.931044 (E_RNA) where: Base-Base interactions energy: -153.443 where: short stacking energy: -83.068 Base-Backbone interact. energy: 0.135 local terms energy: -100.622409 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -253.057174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.057174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.057174 (E_RNA) where: Base-Base interactions energy: -163.256 where: short stacking energy: -66.927 Base-Backbone interact. energy: -0.220 local terms energy: -89.745316 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -9.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -195.825854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.825854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.825854 (E_RNA) where: Base-Base interactions energy: -118.835 where: short stacking energy: -47.653 Base-Backbone interact. energy: 0.305 local terms energy: -77.295174 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: 1.146 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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -132.327346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.327346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.327346 (E_RNA) where: Base-Base interactions energy: -45.480 where: short stacking energy: -42.506 Base-Backbone interact. energy: -0.346 local terms energy: -86.501398 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -119.454797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.454797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.454797 (E_RNA) where: Base-Base interactions energy: -45.650 where: short stacking energy: -30.126 Base-Backbone interact. energy: 1.051 local terms energy: -75.737001 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -1.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -127.660034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.660034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.660034 (E_RNA) where: Base-Base interactions energy: -60.406 where: short stacking energy: -49.256 Base-Backbone interact. energy: -0.341 local terms energy: -68.998491 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -408.556329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.556329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.556329 (E_RNA) where: Base-Base interactions energy: -296.521 where: short stacking energy: -110.382 Base-Backbone interact. energy: -1.281 local terms energy: -110.754067 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -397.221536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.221536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.221536 (E_RNA) where: Base-Base interactions energy: -284.026 where: short stacking energy: -96.768 Base-Backbone interact. energy: 0.558 local terms energy: -113.753169 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -324.439419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.439419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.439419 (E_RNA) where: Base-Base interactions energy: -209.510 where: short stacking energy: -95.447 Base-Backbone interact. energy: -0.704 local terms energy: -114.226122 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -25.953 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: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -342.866065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.866065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.866065 (E_RNA) where: Base-Base interactions energy: -232.257 where: short stacking energy: -98.806 Base-Backbone interact. energy: 0.543 local terms energy: -113.951363 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.800 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -254.970876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.970876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.970876 (E_RNA) where: Base-Base interactions energy: -152.054 where: short stacking energy: -71.055 Base-Backbone interact. energy: 0.492 local terms energy: -103.408586 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -16.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -246.728335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.728335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.728335 (E_RNA) where: Base-Base interactions energy: -152.864 where: short stacking energy: -61.893 Base-Backbone interact. energy: -0.654 local terms energy: -93.377926 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -13.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -213.052896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.052896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.052896 (E_RNA) where: Base-Base interactions energy: -124.324 where: short stacking energy: -54.240 Base-Backbone interact. energy: 0.268 local terms energy: -88.996785 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -14.863 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -121.893182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.893182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.893182 (E_RNA) where: Base-Base interactions energy: -60.602 where: short stacking energy: -50.270 Base-Backbone interact. energy: -0.114 local terms energy: -66.008993 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -2.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.832 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -129.768861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.768861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.768861 (E_RNA) where: Base-Base interactions energy: -51.889 where: short stacking energy: -51.703 Base-Backbone interact. energy: 1.423 local terms energy: -80.929983 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -1.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -115.429602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.429602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.429602 (E_RNA) where: Base-Base interactions energy: -30.071 where: short stacking energy: -23.879 Base-Backbone interact. energy: -0.673 local terms energy: -84.685001 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: 0.059 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: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -415.716632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.716632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.716632 (E_RNA) where: Base-Base interactions energy: -300.925 where: short stacking energy: -109.312 Base-Backbone interact. energy: -0.463 local terms energy: -114.328507 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -12.819 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: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -407.518546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.518546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.518546 (E_RNA) where: Base-Base interactions energy: -288.201 where: short stacking energy: -118.802 Base-Backbone interact. energy: -0.323 local terms energy: -118.994602 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -27.552 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: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -306.849739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.849739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.849739 (E_RNA) where: Base-Base interactions energy: -197.693 where: short stacking energy: -87.547 Base-Backbone interact. energy: -0.292 local terms energy: -108.864930 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -308.340210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.340210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.340210 (E_RNA) where: Base-Base interactions energy: -216.419 where: short stacking energy: -86.713 Base-Backbone interact. energy: -0.588 local terms energy: -91.333992 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -18.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -248.674236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.674236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.674236 (E_RNA) where: Base-Base interactions energy: -154.692 where: short stacking energy: -63.041 Base-Backbone interact. energy: -0.512 local terms energy: -93.591110 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -256.713709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.713709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.713709 (E_RNA) where: Base-Base interactions energy: -157.889 where: short stacking energy: -75.127 Base-Backbone interact. energy: -0.392 local terms energy: -98.433124 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -13.445 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: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -201.816039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.816039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.816039 (E_RNA) where: Base-Base interactions energy: -112.658 where: short stacking energy: -64.073 Base-Backbone interact. energy: -0.623 local terms energy: -88.534829 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -14.523 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: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -123.092585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.092585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.092585 (E_RNA) where: Base-Base interactions energy: -54.365 where: short stacking energy: -50.998 Base-Backbone interact. energy: -0.375 local terms energy: -69.626018 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -3.144 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -127.160250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.160250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.160250 (E_RNA) where: Base-Base interactions energy: -54.705 where: short stacking energy: -33.807 Base-Backbone interact. energy: -0.289 local terms energy: -72.166391 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: 4.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -128.968938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.968938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.968938 (E_RNA) where: Base-Base interactions energy: -57.310 where: short stacking energy: -31.845 Base-Backbone interact. energy: -0.702 local terms energy: -71.120969 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -413.302013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.302013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.302013 (E_RNA) where: Base-Base interactions energy: -289.738 where: short stacking energy: -107.162 Base-Backbone interact. energy: 0.771 local terms energy: -124.335425 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -26.588 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: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -399.510295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.510295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.510295 (E_RNA) where: Base-Base interactions energy: -283.874 where: short stacking energy: -105.002 Base-Backbone interact. energy: -0.919 local terms energy: -114.717405 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -335.506506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.506506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.506506 (E_RNA) where: Base-Base interactions energy: -229.354 where: short stacking energy: -81.831 Base-Backbone interact. energy: -1.097 local terms energy: -105.055605 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -316.477247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.477247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.477247 (E_RNA) where: Base-Base interactions energy: -213.793 where: short stacking energy: -92.941 Base-Backbone interact. energy: 1.090 local terms energy: -103.774101 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -14.247 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: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -277.120388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.120388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.120388 (E_RNA) where: Base-Base interactions energy: -178.448 where: short stacking energy: -74.810 Base-Backbone interact. energy: 0.319 local terms energy: -98.990554 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -12.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -235.058543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.058543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.058543 (E_RNA) where: Base-Base interactions energy: -142.446 where: short stacking energy: -62.893 Base-Backbone interact. energy: -0.178 local terms energy: -92.434845 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -16.234 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: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -189.978869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.978869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.978869 (E_RNA) where: Base-Base interactions energy: -119.663 where: short stacking energy: -60.167 Base-Backbone interact. energy: -0.187 local terms energy: -70.129160 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -8.763 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -135.577008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.577008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.577008 (E_RNA) where: Base-Base interactions energy: -62.384 where: short stacking energy: -55.824 Base-Backbone interact. energy: -0.188 local terms energy: -73.004296 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -4.767 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: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -185.746550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.746550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.746550 (E_RNA) where: Base-Base interactions energy: -105.574 where: short stacking energy: -53.361 Base-Backbone interact. energy: 0.137 local terms energy: -80.309594 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -134.536387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.536387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.536387 (E_RNA) where: Base-Base interactions energy: -63.658 where: short stacking energy: -43.410 Base-Backbone interact. energy: -0.425 local terms energy: -70.453474 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -417.580779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.580779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.580779 (E_RNA) where: Base-Base interactions energy: -295.113 where: short stacking energy: -116.876 Base-Backbone interact. energy: -0.850 local terms energy: -121.617656 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -422.373078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.373078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.373078 (E_RNA) where: Base-Base interactions energy: -300.026 where: short stacking energy: -109.459 Base-Backbone interact. energy: -0.870 local terms energy: -121.477298 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -27.306 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: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -325.413358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.413358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.413358 (E_RNA) where: Base-Base interactions energy: -217.607 where: short stacking energy: -83.925 Base-Backbone interact. energy: 0.629 local terms energy: -108.435500 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -295.098763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.098763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.098763 (E_RNA) where: Base-Base interactions energy: -192.424 where: short stacking energy: -84.558 Base-Backbone interact. energy: 0.370 local terms energy: -103.044906 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -292.601280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.601280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.601280 (E_RNA) where: Base-Base interactions energy: -202.084 where: short stacking energy: -83.806 Base-Backbone interact. energy: -1.083 local terms energy: -89.434291 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -6.985 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -22.024 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: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -227.477814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.477814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.477814 (E_RNA) where: Base-Base interactions energy: -145.613 where: short stacking energy: -58.282 Base-Backbone interact. energy: -1.678 local terms energy: -80.186418 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -236.855564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.855564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.855564 (E_RNA) where: Base-Base interactions energy: -142.003 where: short stacking energy: -76.998 Base-Backbone interact. energy: -0.188 local terms energy: -94.664555 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -13.202 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: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -198.206002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.206002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.206002 (E_RNA) where: Base-Base interactions energy: -114.270 where: short stacking energy: -55.675 Base-Backbone interact. energy: -0.520 local terms energy: -83.416086 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -124.138364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.138364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.138364 (E_RNA) where: Base-Base interactions energy: -50.198 where: short stacking energy: -33.092 Base-Backbone interact. energy: 1.078 local terms energy: -77.627437 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -7.891 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: 2.609 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -128.666452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.666452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.666452 (E_RNA) where: Base-Base interactions energy: -46.887 where: short stacking energy: -36.905 Base-Backbone interact. energy: -0.158 local terms energy: -81.620759 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -14.307 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: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -417.356738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.356738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.356738 (E_RNA) where: Base-Base interactions energy: -290.374 where: short stacking energy: -108.259 Base-Backbone interact. energy: 0.832 local terms energy: -127.815280 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -31.182 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: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -399.911799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.911799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.911799 (E_RNA) where: Base-Base interactions energy: -289.488 where: short stacking energy: -103.126 Base-Backbone interact. energy: -0.252 local terms energy: -110.172399 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -14.188 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -316.120164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.120164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.120164 (E_RNA) where: Base-Base interactions energy: -214.697 where: short stacking energy: -90.647 Base-Backbone interact. energy: -0.934 local terms energy: -101.269379 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -330.832423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.832423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.832423 (E_RNA) where: Base-Base interactions energy: -225.173 where: short stacking energy: -86.536 Base-Backbone interact. energy: 0.310 local terms energy: -106.401524 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -278.056140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.056140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.056140 (E_RNA) where: Base-Base interactions energy: -181.419 where: short stacking energy: -85.198 Base-Backbone interact. energy: -0.050 local terms energy: -96.587292 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -211.885728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.885728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.885728 (E_RNA) where: Base-Base interactions energy: -127.455 where: short stacking energy: -73.925 Base-Backbone interact. energy: -0.498 local terms energy: -84.890429 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -11.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -235.029424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.029424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.029424 (E_RNA) where: Base-Base interactions energy: -142.622 where: short stacking energy: -59.658 Base-Backbone interact. energy: -0.546 local terms energy: -91.861989 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -244.062888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.062888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.062888 (E_RNA) where: Base-Base interactions energy: -149.959 where: short stacking energy: -54.294 Base-Backbone interact. energy: 0.360 local terms energy: -94.464122 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -9.817 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: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -126.998773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.998773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.998773 (E_RNA) where: Base-Base interactions energy: -47.891 where: short stacking energy: -41.933 Base-Backbone interact. energy: -0.464 local terms energy: -78.644095 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -12.136 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: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -107.323516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.323516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.323516 (E_RNA) where: Base-Base interactions energy: -39.172 where: short stacking energy: -21.312 Base-Backbone interact. energy: -0.577 local terms energy: -67.574462 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: 4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -401.696809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.696809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.696809 (E_RNA) where: Base-Base interactions energy: -286.064 where: short stacking energy: -111.471 Base-Backbone interact. energy: 0.117 local terms energy: -115.749378 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -411.831847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.831847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.831847 (E_RNA) where: Base-Base interactions energy: -287.612 where: short stacking energy: -106.515 Base-Backbone interact. energy: -0.928 local terms energy: -123.292308 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -284.636036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.636036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.636036 (E_RNA) where: Base-Base interactions energy: -187.875 where: short stacking energy: -84.051 Base-Backbone interact. energy: -0.023 local terms energy: -96.737999 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -21.887 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: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -316.866646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.866646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.866646 (E_RNA) where: Base-Base interactions energy: -220.750 where: short stacking energy: -91.858 Base-Backbone interact. energy: 0.435 local terms energy: -96.551199 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -260.065359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.065359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.065359 (E_RNA) where: Base-Base interactions energy: -168.570 where: short stacking energy: -65.023 Base-Backbone interact. energy: -0.296 local terms energy: -91.199771 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -12.197 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: 411 Temperature: 1.150000 Total energy: -237.858765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.858765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.858765 (E_RNA) where: Base-Base interactions energy: -151.224 where: short stacking energy: -58.154 Base-Backbone interact. energy: -1.005 local terms energy: -85.629932 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -209.669107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.669107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.669107 (E_RNA) where: Base-Base interactions energy: -125.200 where: short stacking energy: -68.347 Base-Backbone interact. energy: -0.095 local terms energy: -84.374958 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -235.213827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.213827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.213827 (E_RNA) where: Base-Base interactions energy: -143.111 where: short stacking energy: -61.937 Base-Backbone interact. energy: -0.438 local terms energy: -91.665379 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -8.298 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: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -133.985736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.985736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.985736 (E_RNA) where: Base-Base interactions energy: -69.518 where: short stacking energy: -32.010 Base-Backbone interact. energy: -0.516 local terms energy: -63.951660 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: 3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -107.418116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.418116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.418116 (E_RNA) where: Base-Base interactions energy: -29.566 where: short stacking energy: -29.566 Base-Backbone interact. energy: -0.616 local terms energy: -77.236261 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -0.014 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: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -421.227648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.227648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.227648 (E_RNA) where: Base-Base interactions energy: -298.900 where: short stacking energy: -118.878 Base-Backbone interact. energy: -0.237 local terms energy: -122.090443 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -30.663 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: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -403.831317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.831317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.831317 (E_RNA) where: Base-Base interactions energy: -302.579 where: short stacking energy: -109.200 Base-Backbone interact. energy: 3.379 local terms energy: -104.630924 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -24.132 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: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -342.183658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.183658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.183658 (E_RNA) where: Base-Base interactions energy: -228.606 where: short stacking energy: -96.561 Base-Backbone interact. energy: 0.577 local terms energy: -114.927679 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -276.083782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.083782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.083782 (E_RNA) where: Base-Base interactions energy: -184.481 where: short stacking energy: -86.809 Base-Backbone interact. energy: -0.061 local terms energy: -92.002105 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -287.023508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.023508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.023508 (E_RNA) where: Base-Base interactions energy: -187.823 where: short stacking energy: -74.257 Base-Backbone interact. energy: -0.285 local terms energy: -98.915853 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -253.368779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.368779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.368779 (E_RNA) where: Base-Base interactions energy: -157.070 where: short stacking energy: -74.801 Base-Backbone interact. energy: 0.605 local terms energy: -97.708852 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -244.167970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.167970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.167970 (E_RNA) where: Base-Base interactions energy: -158.158 where: short stacking energy: -65.253 Base-Backbone interact. energy: -0.324 local terms energy: -85.685248 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -194.615142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.615142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.615142 (E_RNA) where: Base-Base interactions energy: -116.319 where: short stacking energy: -59.321 Base-Backbone interact. energy: -0.535 local terms energy: -77.761312 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -7.714 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: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -119.538249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.538249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.538249 (E_RNA) where: Base-Base interactions energy: -50.201 where: short stacking energy: -26.088 Base-Backbone interact. energy: 0.190 local terms energy: -69.527667 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -105.519479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.519479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.519479 (E_RNA) where: Base-Base interactions energy: -34.634 where: short stacking energy: -31.405 Base-Backbone interact. energy: -0.240 local terms energy: -70.645790 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -419.232600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.232600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.232600 (E_RNA) where: Base-Base interactions energy: -307.469 where: short stacking energy: -116.158 Base-Backbone interact. energy: -0.753 local terms energy: -111.011401 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -21.416 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: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -390.706134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.706134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.706134 (E_RNA) where: Base-Base interactions energy: -274.769 where: short stacking energy: -107.243 Base-Backbone interact. energy: -0.043 local terms energy: -115.894775 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -343.257481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.257481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.257481 (E_RNA) where: Base-Base interactions energy: -218.680 where: short stacking energy: -100.142 Base-Backbone interact. energy: -1.088 local terms energy: -123.489077 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -304.042172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.042172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.042172 (E_RNA) where: Base-Base interactions energy: -192.787 where: short stacking energy: -74.640 Base-Backbone interact. energy: -0.589 local terms energy: -110.666480 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -265.464922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.464922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.464922 (E_RNA) where: Base-Base interactions energy: -171.954 where: short stacking energy: -79.643 Base-Backbone interact. energy: -0.185 local terms energy: -93.917213 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -13.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -253.400244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.400244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.400244 (E_RNA) where: Base-Base interactions energy: -168.819 where: short stacking energy: -76.846 Base-Backbone interact. energy: 0.862 local terms energy: -85.443733 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -12.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -241.008382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.008382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.008382 (E_RNA) where: Base-Base interactions energy: -157.602 where: short stacking energy: -85.016 Base-Backbone interact. energy: -0.148 local terms energy: -83.258141 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -12.350 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: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -195.693275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.693275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.693275 (E_RNA) where: Base-Base interactions energy: -113.103 where: short stacking energy: -55.042 Base-Backbone interact. energy: -1.494 local terms energy: -81.096005 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -126.598149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.598149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.598149 (E_RNA) where: Base-Base interactions energy: -60.107 where: short stacking energy: -28.724 Base-Backbone interact. energy: -0.246 local terms energy: -66.244999 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: 6.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -118.594865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.594865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.594865 (E_RNA) where: Base-Base interactions energy: -61.708 where: short stacking energy: -32.446 Base-Backbone interact. energy: -1.140 local terms energy: -55.795875 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: 3.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -390.878291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.878291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.878291 (E_RNA) where: Base-Base interactions energy: -277.330 where: short stacking energy: -110.085 Base-Backbone interact. energy: -0.589 local terms energy: -112.959417 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -28.390 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: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -410.754651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.754651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.754651 (E_RNA) where: Base-Base interactions energy: -291.494 where: short stacking energy: -113.097 Base-Backbone interact. energy: -0.210 local terms energy: -119.050519 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -351.021453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.021453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.021453 (E_RNA) where: Base-Base interactions energy: -242.864 where: short stacking energy: -99.955 Base-Backbone interact. energy: 0.345 local terms energy: -108.503384 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -317.168913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.168913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.168913 (E_RNA) where: Base-Base interactions energy: -216.271 where: short stacking energy: -92.848 Base-Backbone interact. energy: -0.740 local terms energy: -100.266264 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -253.523789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.523789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.523789 (E_RNA) where: Base-Base interactions energy: -163.777 where: short stacking energy: -73.149 Base-Backbone interact. energy: -1.013 local terms energy: -92.792449 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -10.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -250.900712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.900712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.900712 (E_RNA) where: Base-Base interactions energy: -160.898 where: short stacking energy: -83.787 Base-Backbone interact. energy: -0.210 local terms energy: -89.792780 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -16.383 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: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -224.404864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.404864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.404864 (E_RNA) where: Base-Base interactions energy: -129.278 where: short stacking energy: -61.419 Base-Backbone interact. energy: 0.214 local terms energy: -95.340857 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -184.146439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.146439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.146439 (E_RNA) where: Base-Base interactions energy: -115.618 where: short stacking energy: -55.737 Base-Backbone interact. energy: 6.120 local terms energy: -74.648201 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -116.885329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.885329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.885329 (E_RNA) where: Base-Base interactions energy: -37.891 where: short stacking energy: -35.587 Base-Backbone interact. energy: 1.293 local terms energy: -80.287024 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -127.383999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.383999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.383999 (E_RNA) where: Base-Base interactions energy: -56.047 where: short stacking energy: -27.644 Base-Backbone interact. energy: -0.634 local terms energy: -71.654175 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -397.482487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.482487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.482487 (E_RNA) where: Base-Base interactions energy: -272.635 where: short stacking energy: -105.332 Base-Backbone interact. energy: -0.294 local terms energy: -124.553620 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -401.145114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.145114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.145114 (E_RNA) where: Base-Base interactions energy: -291.517 where: short stacking energy: -111.103 Base-Backbone interact. energy: -0.737 local terms energy: -108.891985 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -28.570 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: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -322.433069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.433069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.433069 (E_RNA) where: Base-Base interactions energy: -215.719 where: short stacking energy: -88.447 Base-Backbone interact. energy: -0.376 local terms energy: -106.337945 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -14.562 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: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -334.423949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.423949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.423949 (E_RNA) where: Base-Base interactions energy: -227.116 where: short stacking energy: -87.272 Base-Backbone interact. energy: -0.375 local terms energy: -106.933152 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -20.081 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: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -255.646016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.646016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.646016 (E_RNA) where: Base-Base interactions energy: -158.778 where: short stacking energy: -71.990 Base-Backbone interact. energy: -0.148 local terms energy: -96.719992 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -10.108 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: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -231.174591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.174591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.174591 (E_RNA) where: Base-Base interactions energy: -140.131 where: short stacking energy: -67.171 Base-Backbone interact. energy: -0.754 local terms energy: -90.289408 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -232.487477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.487477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.487477 (E_RNA) where: Base-Base interactions energy: -147.589 where: short stacking energy: -61.129 Base-Backbone interact. energy: 0.025 local terms energy: -84.924250 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -9.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -187.529218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.529218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.529218 (E_RNA) where: Base-Base interactions energy: -111.072 where: short stacking energy: -68.097 Base-Backbone interact. energy: 0.818 local terms energy: -77.359511 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -9.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -122.922605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.922605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.922605 (E_RNA) where: Base-Base interactions energy: -48.387 where: short stacking energy: -48.756 Base-Backbone interact. energy: 0.131 local terms energy: -74.667096 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: 0.768 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: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -115.821914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.821914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.821914 (E_RNA) where: Base-Base interactions energy: -50.034 where: short stacking energy: -35.431 Base-Backbone interact. energy: -0.098 local terms energy: -65.689770 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: 3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -408.100950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.100950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.100950 (E_RNA) where: Base-Base interactions energy: -290.942 where: short stacking energy: -102.506 Base-Backbone interact. energy: -0.741 local terms energy: -116.417543 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -23.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -407.613857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.613857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.613857 (E_RNA) where: Base-Base interactions energy: -286.674 where: short stacking energy: -111.160 Base-Backbone interact. energy: -0.395 local terms energy: -120.545145 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -16.200 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: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -349.679660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.679660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.679660 (E_RNA) where: Base-Base interactions energy: -237.788 where: short stacking energy: -95.443 Base-Backbone interact. energy: 0.228 local terms energy: -112.127784 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -322.412205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.412205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.412205 (E_RNA) where: Base-Base interactions energy: -215.154 where: short stacking energy: -81.658 Base-Backbone interact. energy: -1.362 local terms energy: -105.895981 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -251.940730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.940730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.940730 (E_RNA) where: Base-Base interactions energy: -153.532 where: short stacking energy: -71.402 Base-Backbone interact. energy: -0.066 local terms energy: -98.342604 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -10.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -249.982289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.982289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.982289 (E_RNA) where: Base-Base interactions energy: -160.056 where: short stacking energy: -83.289 Base-Backbone interact. energy: -0.371 local terms energy: -89.555586 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -13.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -180.748351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.748351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.748351 (E_RNA) where: Base-Base interactions energy: -102.771 where: short stacking energy: -48.111 Base-Backbone interact. energy: -0.213 local terms energy: -77.764048 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -223.433939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.433939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.433939 (E_RNA) where: Base-Base interactions energy: -139.981 where: short stacking energy: -63.748 Base-Backbone interact. energy: -0.358 local terms energy: -83.094442 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -10.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -138.957277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.957277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.957277 (E_RNA) where: Base-Base interactions energy: -52.758 where: short stacking energy: -41.935 Base-Backbone interact. energy: 1.557 local terms energy: -89.597604 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -19.540 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: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -119.297251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.297251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.297251 (E_RNA) where: Base-Base interactions energy: -56.417 where: short stacking energy: -36.318 Base-Backbone interact. energy: 0.053 local terms energy: -63.481185 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: 0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -416.151532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.151532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.151532 (E_RNA) where: Base-Base interactions energy: -293.464 where: short stacking energy: -108.736 Base-Backbone interact. energy: -0.654 local terms energy: -122.034000 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -403.844401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.844401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.844401 (E_RNA) where: Base-Base interactions energy: -290.766 where: short stacking energy: -120.213 Base-Backbone interact. energy: -0.615 local terms energy: -112.463672 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -349.680250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.680250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.680250 (E_RNA) where: Base-Base interactions energy: -238.858 where: short stacking energy: -104.510 Base-Backbone interact. energy: -0.003 local terms energy: -110.818862 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -26.932 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: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -328.377210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.377210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.377210 (E_RNA) where: Base-Base interactions energy: -232.264 where: short stacking energy: -91.689 Base-Backbone interact. energy: -0.391 local terms energy: -96.001625 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -268.624378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.624378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.624378 (E_RNA) where: Base-Base interactions energy: -179.285 where: short stacking energy: -76.151 Base-Backbone interact. energy: 0.299 local terms energy: -90.775762 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -14.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -242.705771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.705771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.705771 (E_RNA) where: Base-Base interactions energy: -144.353 where: short stacking energy: -62.600 Base-Backbone interact. energy: -0.173 local terms energy: -98.179593 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -204.874780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.874780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.874780 (E_RNA) where: Base-Base interactions energy: -112.097 where: short stacking energy: -64.139 Base-Backbone interact. energy: -0.523 local terms energy: -92.254427 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -4.952 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: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -242.003427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.003427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.003427 (E_RNA) where: Base-Base interactions energy: -151.856 where: short stacking energy: -77.082 Base-Backbone interact. energy: -0.018 local terms energy: -90.522049 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -106.451295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.451295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.451295 (E_RNA) where: Base-Base interactions energy: -28.403 where: short stacking energy: -25.986 Base-Backbone interact. energy: -0.455 local terms energy: -77.594046 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: 6.322 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: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -109.016620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.016620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.016620 (E_RNA) where: Base-Base interactions energy: -46.855 where: short stacking energy: -41.994 Base-Backbone interact. energy: -0.174 local terms energy: -62.301151 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: 4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -420.882191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.882191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.882191 (E_RNA) where: Base-Base interactions energy: -293.524 where: short stacking energy: -110.529 Base-Backbone interact. energy: -0.695 local terms energy: -126.663700 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -29.552 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: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -399.536835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.536835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.536835 (E_RNA) where: Base-Base interactions energy: -281.889 where: short stacking energy: -105.528 Base-Backbone interact. energy: -0.638 local terms energy: -117.010119 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -345.640154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.640154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.640154 (E_RNA) where: Base-Base interactions energy: -237.456 where: short stacking energy: -89.849 Base-Backbone interact. energy: -0.921 local terms energy: -107.262843 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -16.406 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: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -329.179401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.179401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.179401 (E_RNA) where: Base-Base interactions energy: -217.661 where: short stacking energy: -92.686 Base-Backbone interact. energy: -0.075 local terms energy: -111.544828 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -244.700897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.700897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.700897 (E_RNA) where: Base-Base interactions energy: -149.725 where: short stacking energy: -66.113 Base-Backbone interact. energy: -0.528 local terms energy: -94.447734 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -267.667140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.667140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.667140 (E_RNA) where: Base-Base interactions energy: -164.569 where: short stacking energy: -68.436 Base-Backbone interact. energy: -0.619 local terms energy: -102.479017 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -230.178030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.178030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.178030 (E_RNA) where: Base-Base interactions energy: -141.965 where: short stacking energy: -67.773 Base-Backbone interact. energy: -0.419 local terms energy: -88.238476 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -195.739896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.739896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.739896 (E_RNA) where: Base-Base interactions energy: -108.785 where: short stacking energy: -59.451 Base-Backbone interact. energy: -0.068 local terms energy: -88.637566 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -151.155579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.155579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.155579 (E_RNA) where: Base-Base interactions energy: -71.868 where: short stacking energy: -41.472 Base-Backbone interact. energy: 0.436 local terms energy: -79.723873 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -6.238 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: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -119.019014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.019014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.019014 (E_RNA) where: Base-Base interactions energy: -43.078 where: short stacking energy: -40.265 Base-Backbone interact. energy: -0.207 local terms energy: -75.733435 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: 3.693 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: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -407.682658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.682658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.682658 (E_RNA) where: Base-Base interactions energy: -295.121 where: short stacking energy: -109.970 Base-Backbone interact. energy: -0.221 local terms energy: -112.341490 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -401.361127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.361127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.361127 (E_RNA) where: Base-Base interactions energy: -286.873 where: short stacking energy: -103.245 Base-Backbone interact. energy: -0.389 local terms energy: -114.099917 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -365.539484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.539484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.539484 (E_RNA) where: Base-Base interactions energy: -247.952 where: short stacking energy: -94.745 Base-Backbone interact. energy: -1.532 local terms energy: -116.054857 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -22.041 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: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -326.182940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.182940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.182940 (E_RNA) where: Base-Base interactions energy: -225.116 where: short stacking energy: -100.697 Base-Backbone interact. energy: -0.428 local terms energy: -100.639707 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -252.744037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.744037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.744037 (E_RNA) where: Base-Base interactions energy: -163.496 where: short stacking energy: -72.755 Base-Backbone interact. energy: 1.380 local terms energy: -90.627732 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -8.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -291.642159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.642159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.642159 (E_RNA) where: Base-Base interactions energy: -197.978 where: short stacking energy: -89.603 Base-Backbone interact. energy: -0.082 local terms energy: -95.205594 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -249.665413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.665413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.665413 (E_RNA) where: Base-Base interactions energy: -151.240 where: short stacking energy: -72.466 Base-Backbone interact. energy: -0.010 local terms energy: -98.415992 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -188.397973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.397973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.397973 (E_RNA) where: Base-Base interactions energy: -102.340 where: short stacking energy: -54.363 Base-Backbone interact. energy: -0.263 local terms energy: -85.795683 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -10.821 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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -121.256311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.256311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.256311 (E_RNA) where: Base-Base interactions energy: -36.056 where: short stacking energy: -29.917 Base-Backbone interact. energy: -0.885 local terms energy: -84.314970 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: 6.564 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: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -111.381544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.381544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.381544 (E_RNA) where: Base-Base interactions energy: -37.880 where: short stacking energy: -27.095 Base-Backbone interact. energy: -0.392 local terms energy: -73.109966 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -2.144 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: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -415.803644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.803644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.803644 (E_RNA) where: Base-Base interactions energy: -298.752 where: short stacking energy: -104.121 Base-Backbone interact. energy: -0.360 local terms energy: -116.691998 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -400.299667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.299667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.299667 (E_RNA) where: Base-Base interactions energy: -285.171 where: short stacking energy: -106.165 Base-Backbone interact. energy: -0.250 local terms energy: -114.878084 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -23.706 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: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -378.874625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.874625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.874625 (E_RNA) where: Base-Base interactions energy: -256.176 where: short stacking energy: -106.091 Base-Backbone interact. energy: -0.623 local terms energy: -122.075723 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -324.822367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.822367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.822367 (E_RNA) where: Base-Base interactions energy: -216.289 where: short stacking energy: -89.698 Base-Backbone interact. energy: -0.432 local terms energy: -108.101386 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -16.988 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: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -305.814880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.814880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.814880 (E_RNA) where: Base-Base interactions energy: -202.450 where: short stacking energy: -90.525 Base-Backbone interact. energy: -0.227 local terms energy: -103.143871 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -255.233857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.233857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.233857 (E_RNA) where: Base-Base interactions energy: -158.519 where: short stacking energy: -67.967 Base-Backbone interact. energy: -0.790 local terms energy: -95.925312 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -10.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -239.825833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.825833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.825833 (E_RNA) where: Base-Base interactions energy: -145.775 where: short stacking energy: -64.673 Base-Backbone interact. energy: -0.147 local terms energy: -93.903405 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -10.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -195.434243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.434243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.434243 (E_RNA) where: Base-Base interactions energy: -114.556 where: short stacking energy: -71.817 Base-Backbone interact. energy: 0.491 local terms energy: -81.369399 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -143.701188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.701188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.701188 (E_RNA) where: Base-Base interactions energy: -66.056 where: short stacking energy: -33.766 Base-Backbone interact. energy: -0.720 local terms energy: -76.925486 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: 6.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -110.331431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.331431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.331431 (E_RNA) where: Base-Base interactions energy: -37.649 where: short stacking energy: -35.227 Base-Backbone interact. energy: -1.030 local terms energy: -71.832114 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -14.705 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: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -407.226831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.226831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.226831 (E_RNA) where: Base-Base interactions energy: -290.799 where: short stacking energy: -102.201 Base-Backbone interact. energy: -0.680 local terms energy: -115.748443 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -22.725 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: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -410.232632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.232632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.232632 (E_RNA) where: Base-Base interactions energy: -293.090 where: short stacking energy: -115.692 Base-Backbone interact. energy: -0.451 local terms energy: -116.690828 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -372.957511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.957511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.957511 (E_RNA) where: Base-Base interactions energy: -252.489 where: short stacking energy: -108.516 Base-Backbone interact. energy: 0.540 local terms energy: -121.008093 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -308.486790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.486790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.486790 (E_RNA) where: Base-Base interactions energy: -192.644 where: short stacking energy: -93.251 Base-Backbone interact. energy: -0.342 local terms energy: -116.530900 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -308.957060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.957060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.957060 (E_RNA) where: Base-Base interactions energy: -207.397 where: short stacking energy: -80.084 Base-Backbone interact. energy: -1.157 local terms energy: -100.403147 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -246.386842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.386842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.386842 (E_RNA) where: Base-Base interactions energy: -158.497 where: short stacking energy: -61.559 Base-Backbone interact. energy: -0.206 local terms energy: -87.683546 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -252.372271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.372271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.372271 (E_RNA) where: Base-Base interactions energy: -158.049 where: short stacking energy: -79.275 Base-Backbone interact. energy: -0.807 local terms energy: -94.441245 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -192.298655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.298655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.298655 (E_RNA) where: Base-Base interactions energy: -107.110 where: short stacking energy: -61.992 Base-Backbone interact. energy: -0.370 local terms energy: -85.532646 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -9.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -130.599801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.599801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.599801 (E_RNA) where: Base-Base interactions energy: -53.345 where: short stacking energy: -35.774 Base-Backbone interact. energy: -0.312 local terms energy: -76.942421 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -2.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -118.343944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.343944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.343944 (E_RNA) where: Base-Base interactions energy: -48.186 where: short stacking energy: -47.237 Base-Backbone interact. energy: -0.929 local terms energy: -69.228319 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -8.723 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -415.927544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.927544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.927544 (E_RNA) where: Base-Base interactions energy: -286.554 where: short stacking energy: -117.319 Base-Backbone interact. energy: 0.534 local terms energy: -129.907828 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -29.416 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: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -389.351334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.351334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.351334 (E_RNA) where: Base-Base interactions energy: -271.264 where: short stacking energy: -100.908 Base-Backbone interact. energy: -0.563 local terms energy: -117.669517 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -344.766108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.766108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.766108 (E_RNA) where: Base-Base interactions energy: -232.099 where: short stacking energy: -97.193 Base-Backbone interact. energy: 0.141 local terms energy: -112.808266 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -308.985806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.985806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.985806 (E_RNA) where: Base-Base interactions energy: -192.393 where: short stacking energy: -90.870 Base-Backbone interact. energy: 0.685 local terms energy: -117.278147 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -314.182085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.182085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.182085 (E_RNA) where: Base-Base interactions energy: -212.151 where: short stacking energy: -84.587 Base-Backbone interact. energy: 1.821 local terms energy: -103.852429 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -14.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -243.434762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.434762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.434762 (E_RNA) where: Base-Base interactions energy: -154.181 where: short stacking energy: -76.215 Base-Backbone interact. energy: -0.238 local terms energy: -89.015424 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -19.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -209.239583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.239583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.239583 (E_RNA) where: Base-Base interactions energy: -122.813 where: short stacking energy: -60.802 Base-Backbone interact. energy: -0.474 local terms energy: -85.951980 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -6.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -242.326782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.326782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.326782 (E_RNA) where: Base-Base interactions energy: -145.637 where: short stacking energy: -78.231 Base-Backbone interact. energy: -0.288 local terms energy: -96.743097 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -143.803823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.803823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.803823 (E_RNA) where: Base-Base interactions energy: -53.529 where: short stacking energy: -53.529 Base-Backbone interact. energy: -0.199 local terms energy: -90.566144 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -117.309539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.309539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.309539 (E_RNA) where: Base-Base interactions energy: -34.909 where: short stacking energy: -34.486 Base-Backbone interact. energy: -1.078 local terms energy: -81.367254 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -411.684426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.684426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.684426 (E_RNA) where: Base-Base interactions energy: -295.222 where: short stacking energy: -112.414 Base-Backbone interact. energy: -0.261 local terms energy: -116.201373 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -403.047592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.047592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.047592 (E_RNA) where: Base-Base interactions energy: -284.000 where: short stacking energy: -113.493 Base-Backbone interact. energy: -0.195 local terms energy: -118.852601 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -346.861757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.861757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.861757 (E_RNA) where: Base-Base interactions energy: -235.147 where: short stacking energy: -93.547 Base-Backbone interact. energy: 0.091 local terms energy: -111.806016 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -328.765037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.765037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.765037 (E_RNA) where: Base-Base interactions energy: -225.891 where: short stacking energy: -84.760 Base-Backbone interact. energy: -0.554 local terms energy: -102.320111 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -275.809137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.809137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.809137 (E_RNA) where: Base-Base interactions energy: -160.709 where: short stacking energy: -72.232 Base-Backbone interact. energy: 0.318 local terms energy: -115.417385 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -19.206 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: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -250.743084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.743084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.743084 (E_RNA) where: Base-Base interactions energy: -152.658 where: short stacking energy: -62.476 Base-Backbone interact. energy: -0.966 local terms energy: -98.476199 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -15.283 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: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -247.487694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.487694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.487694 (E_RNA) where: Base-Base interactions energy: -153.654 where: short stacking energy: -80.774 Base-Backbone interact. energy: 0.124 local terms energy: -93.957247 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -13.455 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: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -222.277829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.277829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.277829 (E_RNA) where: Base-Base interactions energy: -143.625 where: short stacking energy: -47.805 Base-Backbone interact. energy: 0.777 local terms energy: -79.430297 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -115.236036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.236036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.236036 (E_RNA) where: Base-Base interactions energy: -36.321 where: short stacking energy: -33.100 Base-Backbone interact. energy: -0.386 local terms energy: -78.528823 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -132.668607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.668607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.668607 (E_RNA) where: Base-Base interactions energy: -48.443 where: short stacking energy: -43.024 Base-Backbone interact. energy: -0.257 local terms energy: -84.566822 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -415.846389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.846389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.846389 (E_RNA) where: Base-Base interactions energy: -305.482 where: short stacking energy: -110.555 Base-Backbone interact. energy: 1.635 local terms energy: -111.999153 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -29.981 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: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -398.022555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.022555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.022555 (E_RNA) where: Base-Base interactions energy: -283.527 where: short stacking energy: -111.015 Base-Backbone interact. energy: -0.439 local terms energy: -114.056334 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -356.243498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.243498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.243498 (E_RNA) where: Base-Base interactions energy: -248.651 where: short stacking energy: -100.704 Base-Backbone interact. energy: 0.172 local terms energy: -107.763996 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -25.739 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -362.230103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.230103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.230103 (E_RNA) where: Base-Base interactions energy: -257.112 where: short stacking energy: -102.449 Base-Backbone interact. energy: 0.176 local terms energy: -105.293699 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -269.522189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.522189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.522189 (E_RNA) where: Base-Base interactions energy: -160.499 where: short stacking energy: -72.522 Base-Backbone interact. energy: -0.079 local terms energy: -109.585434 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -235.294743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.294743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.294743 (E_RNA) where: Base-Base interactions energy: -146.821 where: short stacking energy: -64.495 Base-Backbone interact. energy: -0.263 local terms energy: -89.596685 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -233.045294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.045294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.045294 (E_RNA) where: Base-Base interactions energy: -136.247 where: short stacking energy: -61.804 Base-Backbone interact. energy: -0.344 local terms energy: -96.454641 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -11.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -229.256485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.256485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.256485 (E_RNA) where: Base-Base interactions energy: -158.486 where: short stacking energy: -55.678 Base-Backbone interact. energy: 0.172 local terms energy: -70.942466 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -13.719 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: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -139.524723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.524723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.524723 (E_RNA) where: Base-Base interactions energy: -76.989 where: short stacking energy: -43.991 Base-Backbone interact. energy: 4.930 local terms energy: -69.043715 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: 0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -115.155379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.155379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.155379 (E_RNA) where: Base-Base interactions energy: -53.255 where: short stacking energy: -26.453 Base-Backbone interact. energy: -0.566 local terms energy: -61.334364 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -3.869 tors. eta vs tors. theta energy: 3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -411.113045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.113045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.113045 (E_RNA) where: Base-Base interactions energy: -287.634 where: short stacking energy: -108.682 Base-Backbone interact. energy: 0.203 local terms energy: -123.682208 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -399.307051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.307051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.307051 (E_RNA) where: Base-Base interactions energy: -276.144 where: short stacking energy: -103.300 Base-Backbone interact. energy: -0.221 local terms energy: -122.942113 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -26.969 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: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -354.266483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.266483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.266483 (E_RNA) where: Base-Base interactions energy: -240.091 where: short stacking energy: -102.434 Base-Backbone interact. energy: 3.948 local terms energy: -118.122696 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -357.249952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.249952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.249952 (E_RNA) where: Base-Base interactions energy: -243.406 where: short stacking energy: -90.093 Base-Backbone interact. energy: -0.940 local terms energy: -112.903577 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -21.247 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: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -277.850619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.850619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.850619 (E_RNA) where: Base-Base interactions energy: -177.146 where: short stacking energy: -85.541 Base-Backbone interact. energy: -0.113 local terms energy: -100.739835 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -16.225 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: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -245.628754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.628754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.628754 (E_RNA) where: Base-Base interactions energy: -146.051 where: short stacking energy: -70.313 Base-Backbone interact. energy: 0.689 local terms energy: -100.777860 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -204.507420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.507420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.507420 (E_RNA) where: Base-Base interactions energy: -114.897 where: short stacking energy: -65.563 Base-Backbone interact. energy: -0.211 local terms energy: -90.340550 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -220.474951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.474951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.474951 (E_RNA) where: Base-Base interactions energy: -141.052 where: short stacking energy: -55.433 Base-Backbone interact. energy: -0.082 local terms energy: -79.900127 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -131.570210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.570210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.570210 (E_RNA) where: Base-Base interactions energy: -72.323 where: short stacking energy: -43.143 Base-Backbone interact. energy: -0.602 local terms energy: -58.644986 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -0.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -107.532818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.532818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.532818 (E_RNA) where: Base-Base interactions energy: -36.873 where: short stacking energy: -36.873 Base-Backbone interact. energy: -0.383 local terms energy: -71.232739 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -421.186452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.186452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.186452 (E_RNA) where: Base-Base interactions energy: -297.781 where: short stacking energy: -103.629 Base-Backbone interact. energy: -0.301 local terms energy: -123.104774 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -403.857662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.857662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.857662 (E_RNA) where: Base-Base interactions energy: -293.326 where: short stacking energy: -115.012 Base-Backbone interact. energy: -0.356 local terms energy: -110.175200 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -27.605 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: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -376.801372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.801372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.801372 (E_RNA) where: Base-Base interactions energy: -262.384 where: short stacking energy: -99.481 Base-Backbone interact. energy: -0.455 local terms energy: -113.962028 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -320.496367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.496367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.496367 (E_RNA) where: Base-Base interactions energy: -216.254 where: short stacking energy: -85.433 Base-Backbone interact. energy: -0.372 local terms energy: -103.869850 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -21.322 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: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -258.014507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.014507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.014507 (E_RNA) where: Base-Base interactions energy: -160.590 where: short stacking energy: -80.169 Base-Backbone interact. energy: -0.792 local terms energy: -96.676979 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -267.258947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.258947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.258947 (E_RNA) where: Base-Base interactions energy: -177.413 where: short stacking energy: -81.048 Base-Backbone interact. energy: -0.107 local terms energy: -89.738899 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -10.315 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: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -250.334359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.334359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.334359 (E_RNA) where: Base-Base interactions energy: -153.069 where: short stacking energy: -69.995 Base-Backbone interact. energy: 0.161 local terms energy: -97.436806 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -228.515415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.515415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.515415 (E_RNA) where: Base-Base interactions energy: -151.616 where: short stacking energy: -60.399 Base-Backbone interact. energy: 0.430 local terms energy: -77.989561 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -112.222864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.222864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.222864 (E_RNA) where: Base-Base interactions energy: -43.460 where: short stacking energy: -37.737 Base-Backbone interact. energy: -0.553 local terms energy: -68.209812 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -0.754 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: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -112.945281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.945281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.945281 (E_RNA) where: Base-Base interactions energy: -37.972 where: short stacking energy: -35.534 Base-Backbone interact. energy: -0.844 local terms energy: -77.134630 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -407.925417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.925417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.925417 (E_RNA) where: Base-Base interactions energy: -292.138 where: short stacking energy: -104.971 Base-Backbone interact. energy: -0.940 local terms energy: -114.847536 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -23.256 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: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -412.391162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.391162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.391162 (E_RNA) where: Base-Base interactions energy: -292.288 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.652 local terms energy: -119.451262 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -28.301 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: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -376.479661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.479661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.479661 (E_RNA) where: Base-Base interactions energy: -264.769 where: short stacking energy: -109.086 Base-Backbone interact. energy: -0.304 local terms energy: -111.406564 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -16.684 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -324.281749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.281749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.281749 (E_RNA) where: Base-Base interactions energy: -216.291 where: short stacking energy: -84.081 Base-Backbone interact. energy: -0.285 local terms energy: -107.706023 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -274.992383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.992383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.992383 (E_RNA) where: Base-Base interactions energy: -184.271 where: short stacking energy: -76.312 Base-Backbone interact. energy: -0.456 local terms energy: -90.265909 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -11.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -259.696728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.696728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.696728 (E_RNA) where: Base-Base interactions energy: -168.360 where: short stacking energy: -76.646 Base-Backbone interact. energy: -0.050 local terms energy: -91.616696 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -11.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -223.266364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.266364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.266364 (E_RNA) where: Base-Base interactions energy: -133.029 where: short stacking energy: -65.093 Base-Backbone interact. energy: 0.593 local terms energy: -91.937994 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -10.433 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: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -228.674288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.674288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.674288 (E_RNA) where: Base-Base interactions energy: -141.985 where: short stacking energy: -64.894 Base-Backbone interact. energy: -0.815 local terms energy: -85.874477 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -117.892328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.892328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.892328 (E_RNA) where: Base-Base interactions energy: -45.444 where: short stacking energy: -33.950 Base-Backbone interact. energy: 0.176 local terms energy: -72.623631 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: 4.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -140.427286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.427286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.427286 (E_RNA) where: Base-Base interactions energy: -76.669 where: short stacking energy: -42.487 Base-Backbone interact. energy: -0.715 local terms energy: -63.208212 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: 8.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -411.709213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.709213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.709213 (E_RNA) where: Base-Base interactions energy: -289.756 where: short stacking energy: -102.264 Base-Backbone interact. energy: -0.415 local terms energy: -121.538209 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -29.124 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: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -398.628922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.628922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.628922 (E_RNA) where: Base-Base interactions energy: -285.394 where: short stacking energy: -112.980 Base-Backbone interact. energy: -0.333 local terms energy: -112.901122 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -382.998363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.998363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.998363 (E_RNA) where: Base-Base interactions energy: -271.068 where: short stacking energy: -94.536 Base-Backbone interact. energy: -1.548 local terms energy: -110.382229 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -17.813 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -333.559569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.559569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.559569 (E_RNA) where: Base-Base interactions energy: -224.759 where: short stacking energy: -90.579 Base-Backbone interact. energy: -0.726 local terms energy: -108.074443 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -271.183374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.183374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.183374 (E_RNA) where: Base-Base interactions energy: -172.764 where: short stacking energy: -83.684 Base-Backbone interact. energy: -0.584 local terms energy: -98.332068 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -259.777179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.777179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.777179 (E_RNA) where: Base-Base interactions energy: -158.239 where: short stacking energy: -78.896 Base-Backbone interact. energy: -0.553 local terms energy: -100.985152 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -226.418668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.418668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.418668 (E_RNA) where: Base-Base interactions energy: -132.932 where: short stacking energy: -56.522 Base-Backbone interact. energy: -0.748 local terms energy: -92.738074 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -7.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -227.950408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.950408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.950408 (E_RNA) where: Base-Base interactions energy: -150.085 where: short stacking energy: -63.634 Base-Backbone interact. energy: 0.325 local terms energy: -78.190345 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -124.606414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.606414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.606414 (E_RNA) where: Base-Base interactions energy: -59.815 where: short stacking energy: -25.752 Base-Backbone interact. energy: -0.760 local terms energy: -66.605783 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: 9.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.574 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -125.531161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.531161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.531161 (E_RNA) where: Base-Base interactions energy: -49.389 where: short stacking energy: -33.198 Base-Backbone interact. energy: 1.569 local terms energy: -78.177583 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -13.551 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: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -412.187445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.187445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.187445 (E_RNA) where: Base-Base interactions energy: -282.763 where: short stacking energy: -107.671 Base-Backbone interact. energy: -0.052 local terms energy: -129.372515 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -18.551 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: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -396.452236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.452236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.452236 (E_RNA) where: Base-Base interactions energy: -283.240 where: short stacking energy: -106.945 Base-Backbone interact. energy: -0.129 local terms energy: -113.083614 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -24.711 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: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -379.346223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.346223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.346223 (E_RNA) where: Base-Base interactions energy: -265.689 where: short stacking energy: -95.786 Base-Backbone interact. energy: -0.265 local terms energy: -115.048721 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -350.503208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.503208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.503208 (E_RNA) where: Base-Base interactions energy: -232.549 where: short stacking energy: -102.607 Base-Backbone interact. energy: -0.553 local terms energy: -117.401434 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -288.394818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.394818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.394818 (E_RNA) where: Base-Base interactions energy: -195.960 where: short stacking energy: -93.309 Base-Backbone interact. energy: 0.056 local terms energy: -92.490796 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -220.557535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.557535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.557535 (E_RNA) where: Base-Base interactions energy: -128.427 where: short stacking energy: -58.251 Base-Backbone interact. energy: -0.177 local terms energy: -91.953666 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -11.346 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: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -238.735402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.735402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.735402 (E_RNA) where: Base-Base interactions energy: -138.039 where: short stacking energy: -62.297 Base-Backbone interact. energy: -0.411 local terms energy: -100.285882 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -15.612 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: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -233.252853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.252853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.252853 (E_RNA) where: Base-Base interactions energy: -143.873 where: short stacking energy: -61.462 Base-Backbone interact. energy: 1.009 local terms energy: -90.388237 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -9.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -146.518424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.518424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.518424 (E_RNA) where: Base-Base interactions energy: -66.594 where: short stacking energy: -39.685 Base-Backbone interact. energy: 0.185 local terms energy: -81.114946 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -1.026 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: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -113.225759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.225759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.225759 (E_RNA) where: Base-Base interactions energy: -43.509 where: short stacking energy: -21.050 Base-Backbone interact. energy: 1.087 local terms energy: -71.096474 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: 10.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -407.631243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.631243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.631243 (E_RNA) where: Base-Base interactions energy: -280.441 where: short stacking energy: -112.647 Base-Backbone interact. energy: -0.222 local terms energy: -126.968709 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -31.182 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: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -401.843597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.843597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.843597 (E_RNA) where: Base-Base interactions energy: -288.267 where: short stacking energy: -104.732 Base-Backbone interact. energy: -0.668 local terms energy: -112.909254 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -14.371 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: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -377.471810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.471810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.471810 (E_RNA) where: Base-Base interactions energy: -262.344 where: short stacking energy: -100.334 Base-Backbone interact. energy: -0.451 local terms energy: -115.714417 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -333.836764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.836764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.836764 (E_RNA) where: Base-Base interactions energy: -223.347 where: short stacking energy: -83.226 Base-Backbone interact. energy: -0.949 local terms energy: -109.540990 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -17.020 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: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -268.851344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.851344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.851344 (E_RNA) where: Base-Base interactions energy: -169.443 where: short stacking energy: -81.544 Base-Backbone interact. energy: -0.288 local terms energy: -99.324236 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -241.863894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.863894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.863894 (E_RNA) where: Base-Base interactions energy: -147.466 where: short stacking energy: -69.576 Base-Backbone interact. energy: -0.793 local terms energy: -93.605286 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -227.632828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.632828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.632828 (E_RNA) where: Base-Base interactions energy: -137.475 where: short stacking energy: -58.812 Base-Backbone interact. energy: -0.378 local terms energy: -89.779877 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -8.475 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: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -239.650360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.650360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.650360 (E_RNA) where: Base-Base interactions energy: -156.576 where: short stacking energy: -63.381 Base-Backbone interact. energy: 3.401 local terms energy: -86.995040 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -142.987286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.987286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.987286 (E_RNA) where: Base-Base interactions energy: -60.400 where: short stacking energy: -46.364 Base-Backbone interact. energy: 0.016 local terms energy: -82.603194 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -9.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -107.826186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.826186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.826186 (E_RNA) where: Base-Base interactions energy: -28.931 where: short stacking energy: -28.205 Base-Backbone interact. energy: -0.212 local terms energy: -78.682752 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: 2.875 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: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -409.495347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.495347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.495347 (E_RNA) where: Base-Base interactions energy: -288.133 where: short stacking energy: -114.211 Base-Backbone interact. energy: -1.018 local terms energy: -120.344358 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -402.317427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.317427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.317427 (E_RNA) where: Base-Base interactions energy: -281.788 where: short stacking energy: -99.509 Base-Backbone interact. energy: -0.489 local terms energy: -120.039563 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -25.225 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: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -385.234384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.234384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.234384 (E_RNA) where: Base-Base interactions energy: -272.127 where: short stacking energy: -101.577 Base-Backbone interact. energy: -1.074 local terms energy: -112.270139 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -310.512351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.512351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.512351 (E_RNA) where: Base-Base interactions energy: -199.976 where: short stacking energy: -91.031 Base-Backbone interact. energy: 0.812 local terms energy: -111.347859 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -21.045 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: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -304.998660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.998660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.998660 (E_RNA) where: Base-Base interactions energy: -191.429 where: short stacking energy: -88.807 Base-Backbone interact. energy: -3.067 local terms energy: -110.502994 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -22.183 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: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -244.896577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.896577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.896577 (E_RNA) where: Base-Base interactions energy: -145.274 where: short stacking energy: -71.129 Base-Backbone interact. energy: -0.863 local terms energy: -98.827718 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -228.157928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.157928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.157928 (E_RNA) where: Base-Base interactions energy: -136.268 where: short stacking energy: -53.763 Base-Backbone interact. energy: -1.178 local terms energy: -90.712613 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -16.591 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: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -240.282010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.282010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.282010 (E_RNA) where: Base-Base interactions energy: -155.109 where: short stacking energy: -84.460 Base-Backbone interact. energy: -0.482 local terms energy: -84.691399 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -14.480 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: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -140.054589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.054589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.054589 (E_RNA) where: Base-Base interactions energy: -63.652 where: short stacking energy: -22.981 Base-Backbone interact. energy: -0.384 local terms energy: -76.018938 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: 3.895 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: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -136.423556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.423556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.423556 (E_RNA) where: Base-Base interactions energy: -55.854 where: short stacking energy: -50.854 Base-Backbone interact. energy: 2.209 local terms energy: -84.435086 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -417.091155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.091155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.091155 (E_RNA) where: Base-Base interactions energy: -292.659 where: short stacking energy: -112.114 Base-Backbone interact. energy: -0.653 local terms energy: -123.778644 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -393.576564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.576564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.576564 (E_RNA) where: Base-Base interactions energy: -273.776 where: short stacking energy: -104.942 Base-Backbone interact. energy: 0.068 local terms energy: -119.868485 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -27.440 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: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -380.207329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.207329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.207329 (E_RNA) where: Base-Base interactions energy: -268.849 where: short stacking energy: -112.756 Base-Backbone interact. energy: 0.433 local terms energy: -111.791965 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -343.563155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.563155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.563155 (E_RNA) where: Base-Base interactions energy: -230.701 where: short stacking energy: -93.497 Base-Backbone interact. energy: -0.812 local terms energy: -112.049787 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -19.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -251.005764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.005764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.005764 (E_RNA) where: Base-Base interactions energy: -157.154 where: short stacking energy: -80.481 Base-Backbone interact. energy: -0.652 local terms energy: -93.200654 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -297.545493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.545493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.545493 (E_RNA) where: Base-Base interactions energy: -202.575 where: short stacking energy: -94.519 Base-Backbone interact. energy: -0.567 local terms energy: -94.403613 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -233.083847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.083847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.083847 (E_RNA) where: Base-Base interactions energy: -156.065 where: short stacking energy: -68.141 Base-Backbone interact. energy: -0.190 local terms energy: -78.043618 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -199.954759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.954759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.954759 (E_RNA) where: Base-Base interactions energy: -115.758 where: short stacking energy: -72.027 Base-Backbone interact. energy: -0.202 local terms energy: -83.994650 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -121.031211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.031211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.031211 (E_RNA) where: Base-Base interactions energy: -43.425 where: short stacking energy: -37.956 Base-Backbone interact. energy: -1.250 local terms energy: -76.957657 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: 1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -161.693990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.693990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.693990 (E_RNA) where: Base-Base interactions energy: -87.523 where: short stacking energy: -46.864 Base-Backbone interact. energy: -0.426 local terms energy: -74.750112 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -415.587890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.587890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.587890 (E_RNA) where: Base-Base interactions energy: -291.255 where: short stacking energy: -105.761 Base-Backbone interact. energy: -0.720 local terms energy: -123.613235 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -413.509326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.509326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.509326 (E_RNA) where: Base-Base interactions energy: -284.643 where: short stacking energy: -108.755 Base-Backbone interact. energy: -0.777 local terms energy: -128.089351 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -384.386916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.386916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.386916 (E_RNA) where: Base-Base interactions energy: -268.503 where: short stacking energy: -100.713 Base-Backbone interact. energy: 0.586 local terms energy: -116.470176 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -25.548 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: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -342.028599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.028599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.028599 (E_RNA) where: Base-Base interactions energy: -235.979 where: short stacking energy: -102.581 Base-Backbone interact. energy: -0.252 local terms energy: -105.798207 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -268.049909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.049909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.049909 (E_RNA) where: Base-Base interactions energy: -179.010 where: short stacking energy: -78.715 Base-Backbone interact. energy: -0.549 local terms energy: -89.546275 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -286.640344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.640344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.640344 (E_RNA) where: Base-Base interactions energy: -196.087 where: short stacking energy: -88.873 Base-Backbone interact. energy: -0.505 local terms energy: -90.048756 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -17.360 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: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -253.299992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.299992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.299992 (E_RNA) where: Base-Base interactions energy: -156.595 where: short stacking energy: -79.801 Base-Backbone interact. energy: -0.266 local terms energy: -96.967857 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -172.070533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.070533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.070533 (E_RNA) where: Base-Base interactions energy: -90.930 where: short stacking energy: -47.354 Base-Backbone interact. energy: -0.088 local terms energy: -81.628716 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -133.311532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.311532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.311532 (E_RNA) where: Base-Base interactions energy: -50.153 where: short stacking energy: -32.239 Base-Backbone interact. energy: -0.095 local terms energy: -83.064089 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: 1.930 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: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -119.686723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.686723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.686723 (E_RNA) where: Base-Base interactions energy: -45.934 where: short stacking energy: -42.406 Base-Backbone interact. energy: 0.169 local terms energy: -73.922203 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -409.959732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.959732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.959732 (E_RNA) where: Base-Base interactions energy: -285.479 where: short stacking energy: -106.428 Base-Backbone interact. energy: -0.320 local terms energy: -124.160612 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -411.060910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.060910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.060910 (E_RNA) where: Base-Base interactions energy: -293.393 where: short stacking energy: -110.745 Base-Backbone interact. energy: 1.797 local terms energy: -119.481068 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -380.011185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.011185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.011185 (E_RNA) where: Base-Base interactions energy: -266.136 where: short stacking energy: -89.873 Base-Backbone interact. energy: 1.304 local terms energy: -115.179044 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -351.442815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.442815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.442815 (E_RNA) where: Base-Base interactions energy: -243.900 where: short stacking energy: -104.912 Base-Backbone interact. energy: -0.188 local terms energy: -107.437732 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -13.961 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: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -298.792702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.792702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.792702 (E_RNA) where: Base-Base interactions energy: -194.546 where: short stacking energy: -94.586 Base-Backbone interact. energy: 1.559 local terms energy: -106.740576 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -253.789526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.789526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.789526 (E_RNA) where: Base-Base interactions energy: -151.438 where: short stacking energy: -69.257 Base-Backbone interact. energy: -0.663 local terms energy: -101.688806 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -248.320809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.320809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.320809 (E_RNA) where: Base-Base interactions energy: -149.891 where: short stacking energy: -75.451 Base-Backbone interact. energy: 1.118 local terms energy: -99.547578 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -194.652719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.652719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.652719 (E_RNA) where: Base-Base interactions energy: -110.993 where: short stacking energy: -63.453 Base-Backbone interact. energy: -0.286 local terms energy: -83.532903 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -9.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -140.522894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.522894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.522894 (E_RNA) where: Base-Base interactions energy: -45.868 where: short stacking energy: -38.630 Base-Backbone interact. energy: -0.351 local terms energy: -94.304245 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -7.728 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: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -125.797537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.797537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.797537 (E_RNA) where: Base-Base interactions energy: -57.515 where: short stacking energy: -26.360 Base-Backbone interact. energy: -1.558 local terms energy: -66.724006 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: 4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -419.216726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.216726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.216726 (E_RNA) where: Base-Base interactions energy: -290.478 where: short stacking energy: -121.581 Base-Backbone interact. energy: -0.189 local terms energy: -129.979689 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -33.209 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: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -410.742169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.742169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.742169 (E_RNA) where: Base-Base interactions energy: -295.646 where: short stacking energy: -111.389 Base-Backbone interact. energy: -0.165 local terms energy: -115.343620 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -377.475116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.475116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.475116 (E_RNA) where: Base-Base interactions energy: -258.847 where: short stacking energy: -100.952 Base-Backbone interact. energy: 0.372 local terms energy: -119.000248 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -344.753677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.753677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.753677 (E_RNA) where: Base-Base interactions energy: -239.189 where: short stacking energy: -100.390 Base-Backbone interact. energy: -0.058 local terms energy: -107.122483 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -21.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -284.359675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.359675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.359675 (E_RNA) where: Base-Base interactions energy: -181.765 where: short stacking energy: -78.995 Base-Backbone interact. energy: 0.501 local terms energy: -103.095575 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -248.784248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.784248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.784248 (E_RNA) where: Base-Base interactions energy: -148.004 where: short stacking energy: -80.818 Base-Backbone interact. energy: -0.738 local terms energy: -100.194030 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -17.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -224.651777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.651777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.651777 (E_RNA) where: Base-Base interactions energy: -138.904 where: short stacking energy: -61.481 Base-Backbone interact. energy: -0.859 local terms energy: -86.000127 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -17.845 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: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -199.615122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.615122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.615122 (E_RNA) where: Base-Base interactions energy: -124.360 where: short stacking energy: -58.354 Base-Backbone interact. energy: -0.139 local terms energy: -75.167377 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -6.593 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: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -140.722273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.722273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.722273 (E_RNA) where: Base-Base interactions energy: -55.798 where: short stacking energy: -40.470 Base-Backbone interact. energy: -0.454 local terms energy: -84.470695 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -118.764954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.764954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.764954 (E_RNA) where: Base-Base interactions energy: -47.398 where: short stacking energy: -28.515 Base-Backbone interact. energy: -0.375 local terms energy: -70.992451 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -1.223 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: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -413.954923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.954923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.954923 (E_RNA) where: Base-Base interactions energy: -298.215 where: short stacking energy: -112.382 Base-Backbone interact. energy: -0.262 local terms energy: -115.477653 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -27.572 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: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -403.333029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.333029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.333029 (E_RNA) where: Base-Base interactions energy: -298.830 where: short stacking energy: -97.814 Base-Backbone interact. energy: -0.773 local terms energy: -103.729978 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -367.770953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.770953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.770953 (E_RNA) where: Base-Base interactions energy: -260.209 where: short stacking energy: -96.722 Base-Backbone interact. energy: 0.706 local terms energy: -108.267443 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -21.318 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: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -341.254770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.254770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.254770 (E_RNA) where: Base-Base interactions energy: -227.373 where: short stacking energy: -95.367 Base-Backbone interact. energy: -1.722 local terms energy: -112.860200 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -17.476 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: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -300.230351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.230351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.230351 (E_RNA) where: Base-Base interactions energy: -202.299 where: short stacking energy: -95.696 Base-Backbone interact. energy: -0.096 local terms energy: -97.834913 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -18.840 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: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -261.743727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.743727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.743727 (E_RNA) where: Base-Base interactions energy: -164.591 where: short stacking energy: -73.830 Base-Backbone interact. energy: -1.642 local terms energy: -96.477255 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -211.318201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.318201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.318201 (E_RNA) where: Base-Base interactions energy: -132.334 where: short stacking energy: -66.197 Base-Backbone interact. energy: 0.554 local terms energy: -79.537783 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -216.127203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.127203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.127203 (E_RNA) where: Base-Base interactions energy: -135.960 where: short stacking energy: -59.486 Base-Backbone interact. energy: -0.191 local terms energy: -81.743980 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -131.228954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.228954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.228954 (E_RNA) where: Base-Base interactions energy: -44.465 where: short stacking energy: -40.821 Base-Backbone interact. energy: -1.742 local terms energy: -87.224299 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -13.046 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: 2.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -114.769746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.769746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.769746 (E_RNA) where: Base-Base interactions energy: -36.563 where: short stacking energy: -37.338 Base-Backbone interact. energy: -0.645 local terms energy: -77.561683 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -15.415 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -411.071894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.071894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.071894 (E_RNA) where: Base-Base interactions energy: -289.238 where: short stacking energy: -110.637 Base-Backbone interact. energy: -0.034 local terms energy: -121.799468 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -407.833230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.833230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.833230 (E_RNA) where: Base-Base interactions energy: -287.487 where: short stacking energy: -119.616 Base-Backbone interact. energy: -0.424 local terms energy: -120.726400 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -365.755069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.755069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.755069 (E_RNA) where: Base-Base interactions energy: -264.771 where: short stacking energy: -102.210 Base-Backbone interact. energy: 0.502 local terms energy: -104.236645 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.750 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -334.056171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.056171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.056171 (E_RNA) where: Base-Base interactions energy: -220.286 where: short stacking energy: -91.221 Base-Backbone interact. energy: -0.085 local terms energy: -113.685568 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -295.964773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.964773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.964773 (E_RNA) where: Base-Base interactions energy: -192.404 where: short stacking energy: -93.312 Base-Backbone interact. energy: -0.765 local terms energy: -102.796262 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -267.419121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.419121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.419121 (E_RNA) where: Base-Base interactions energy: -166.880 where: short stacking energy: -76.407 Base-Backbone interact. energy: 0.249 local terms energy: -100.788000 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -16.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -219.445418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.445418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.445418 (E_RNA) where: Base-Base interactions energy: -132.752 where: short stacking energy: -62.781 Base-Backbone interact. energy: -0.067 local terms energy: -86.627023 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -11.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -239.569584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.569584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.569584 (E_RNA) where: Base-Base interactions energy: -145.262 where: short stacking energy: -63.502 Base-Backbone interact. energy: -0.405 local terms energy: -93.903804 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -166.367317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.367317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.367317 (E_RNA) where: Base-Base interactions energy: -83.102 where: short stacking energy: -47.032 Base-Backbone interact. energy: 0.447 local terms energy: -83.713005 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -122.369355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.369355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.369355 (E_RNA) where: Base-Base interactions energy: -48.538 where: short stacking energy: -39.707 Base-Backbone interact. energy: -0.131 local terms energy: -74.762554 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -3.215 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: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -410.195766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.195766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.195766 (E_RNA) where: Base-Base interactions energy: -290.674 where: short stacking energy: -106.160 Base-Backbone interact. energy: -0.779 local terms energy: -118.757909 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -405.744290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.744290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.744290 (E_RNA) where: Base-Base interactions energy: -280.747 where: short stacking energy: -112.647 Base-Backbone interact. energy: -0.589 local terms energy: -124.407964 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -380.087535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.087535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.087535 (E_RNA) where: Base-Base interactions energy: -265.099 where: short stacking energy: -97.383 Base-Backbone interact. energy: -0.453 local terms energy: -114.534853 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -320.189106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.189106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.189106 (E_RNA) where: Base-Base interactions energy: -221.964 where: short stacking energy: -92.458 Base-Backbone interact. energy: 1.598 local terms energy: -100.740326 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -262.387827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.387827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.387827 (E_RNA) where: Base-Base interactions energy: -160.726 where: short stacking energy: -79.528 Base-Backbone interact. energy: -0.314 local terms energy: -101.348112 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -19.089 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: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -280.015759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.015759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.015759 (E_RNA) where: Base-Base interactions energy: -185.163 where: short stacking energy: -92.116 Base-Backbone interact. energy: -0.389 local terms energy: -94.464165 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -201.200939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.200939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.200939 (E_RNA) where: Base-Base interactions energy: -118.519 where: short stacking energy: -54.261 Base-Backbone interact. energy: 0.037 local terms energy: -82.718707 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -190.574133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.574133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.574133 (E_RNA) where: Base-Base interactions energy: -118.820 where: short stacking energy: -72.297 Base-Backbone interact. energy: -0.742 local terms energy: -71.012421 where: bonds (distance) C4'-P energy: -5.584 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -191.572855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.572855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.572855 (E_RNA) where: Base-Base interactions energy: -116.773 where: short stacking energy: -60.772 Base-Backbone interact. energy: -0.299 local terms energy: -74.501301 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -10.767 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: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -123.447810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.447810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.447810 (E_RNA) where: Base-Base interactions energy: -46.668 where: short stacking energy: -24.277 Base-Backbone interact. energy: -1.117 local terms energy: -76.360125 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -0.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -421.799840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.799840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.799840 (E_RNA) where: Base-Base interactions energy: -295.335 where: short stacking energy: -115.953 Base-Backbone interact. energy: -1.380 local terms energy: -125.084784 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -401.424421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.424421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.424421 (E_RNA) where: Base-Base interactions energy: -273.062 where: short stacking energy: -103.444 Base-Backbone interact. energy: -0.215 local terms energy: -128.875663 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -374.075374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.075374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.075374 (E_RNA) where: Base-Base interactions energy: -262.087 where: short stacking energy: -84.266 Base-Backbone interact. energy: 0.959 local terms energy: -113.105398 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -337.068096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.068096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.068096 (E_RNA) where: Base-Base interactions energy: -226.091 where: short stacking energy: -98.073 Base-Backbone interact. energy: -0.279 local terms energy: -112.930369 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -250.967837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.967837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.967837 (E_RNA) where: Base-Base interactions energy: -152.126 where: short stacking energy: -79.471 Base-Backbone interact. energy: -0.030 local terms energy: -98.811956 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -285.998046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.998046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.998046 (E_RNA) where: Base-Base interactions energy: -189.366 where: short stacking energy: -86.532 Base-Backbone interact. energy: 0.492 local terms energy: -97.124758 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -14.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -204.452926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.452926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.452926 (E_RNA) where: Base-Base interactions energy: -108.726 where: short stacking energy: -67.628 Base-Backbone interact. energy: 0.213 local terms energy: -96.249834 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -10.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -206.342160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.342160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.342160 (E_RNA) where: Base-Base interactions energy: -119.616 where: short stacking energy: -78.300 Base-Backbone interact. energy: -0.084 local terms energy: -88.119462 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -171.635387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.635387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.635387 (E_RNA) where: Base-Base interactions energy: -87.761 where: short stacking energy: -31.771 Base-Backbone interact. energy: -0.916 local terms energy: -85.063214 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -17.557 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: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -112.793359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.793359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.793359 (E_RNA) where: Base-Base interactions energy: -42.857 where: short stacking energy: -29.938 Base-Backbone interact. energy: 1.756 local terms energy: -72.209189 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: 6.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -415.395670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.395670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.395670 (E_RNA) where: Base-Base interactions energy: -295.657 where: short stacking energy: -111.538 Base-Backbone interact. energy: -0.330 local terms energy: -119.408497 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -408.218941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.218941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.218941 (E_RNA) where: Base-Base interactions energy: -279.609 where: short stacking energy: -120.516 Base-Backbone interact. energy: -0.770 local terms energy: -127.840325 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -34.305 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: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -380.570962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.570962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.570962 (E_RNA) where: Base-Base interactions energy: -266.349 where: short stacking energy: -94.827 Base-Backbone interact. energy: -0.688 local terms energy: -113.534136 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -331.639567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.639567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.639567 (E_RNA) where: Base-Base interactions energy: -223.862 where: short stacking energy: -93.230 Base-Backbone interact. energy: -0.301 local terms energy: -107.476348 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -290.152028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.152028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.152028 (E_RNA) where: Base-Base interactions energy: -189.710 where: short stacking energy: -77.493 Base-Backbone interact. energy: -0.665 local terms energy: -99.777457 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -18.687 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: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -254.179944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.179944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.179944 (E_RNA) where: Base-Base interactions energy: -166.372 where: short stacking energy: -72.400 Base-Backbone interact. energy: -0.263 local terms energy: -87.544614 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -13.653 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: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -201.654956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.654956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.654956 (E_RNA) where: Base-Base interactions energy: -120.925 where: short stacking energy: -62.666 Base-Backbone interact. energy: -0.233 local terms energy: -81.545807 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -184.308256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.308256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.308256 (E_RNA) where: Base-Base interactions energy: -105.993 where: short stacking energy: -50.810 Base-Backbone interact. energy: -0.063 local terms energy: -78.251935 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -3.517 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: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -147.200730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.200730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.200730 (E_RNA) where: Base-Base interactions energy: -74.327 where: short stacking energy: -41.241 Base-Backbone interact. energy: -1.878 local terms energy: -70.996348 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -9.227 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -111.949866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.949866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.949866 (E_RNA) where: Base-Base interactions energy: -37.231 where: short stacking energy: -24.485 Base-Backbone interact. energy: -1.721 local terms energy: -72.997280 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: 8.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -410.406559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.406559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.406559 (E_RNA) where: Base-Base interactions energy: -287.598 where: short stacking energy: -110.243 Base-Backbone interact. energy: -0.451 local terms energy: -122.981664 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -398.427524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.427524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.427524 (E_RNA) where: Base-Base interactions energy: -284.328 where: short stacking energy: -117.449 Base-Backbone interact. energy: -0.108 local terms energy: -113.992197 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -14.204 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: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -367.442912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.442912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.442912 (E_RNA) where: Base-Base interactions energy: -260.266 where: short stacking energy: -89.372 Base-Backbone interact. energy: -0.424 local terms energy: -106.753501 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -313.002430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.002430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.002430 (E_RNA) where: Base-Base interactions energy: -207.410 where: short stacking energy: -82.958 Base-Backbone interact. energy: -0.354 local terms energy: -105.876996 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -296.987460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.987460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.987460 (E_RNA) where: Base-Base interactions energy: -196.122 where: short stacking energy: -89.970 Base-Backbone interact. energy: 1.579 local terms energy: -102.443921 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -20.404 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: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -247.595544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.595544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.595544 (E_RNA) where: Base-Base interactions energy: -163.815 where: short stacking energy: -69.331 Base-Backbone interact. energy: 0.865 local terms energy: -84.645400 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -211.141957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.141957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.141957 (E_RNA) where: Base-Base interactions energy: -129.045 where: short stacking energy: -80.646 Base-Backbone interact. energy: -0.332 local terms energy: -84.569606 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.804 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -170.296450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.296450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.296450 (E_RNA) where: Base-Base interactions energy: -84.961 where: short stacking energy: -45.386 Base-Backbone interact. energy: 0.166 local terms energy: -85.689340 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -200.959030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.959030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.959030 (E_RNA) where: Base-Base interactions energy: -111.809 where: short stacking energy: -71.097 Base-Backbone interact. energy: -0.898 local terms energy: -89.609518 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -129.140364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.140364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.140364 (E_RNA) where: Base-Base interactions energy: -48.431 where: short stacking energy: -48.431 Base-Backbone interact. energy: -0.384 local terms energy: -80.325178 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -410.155978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.155978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.155978 (E_RNA) where: Base-Base interactions energy: -288.258 where: short stacking energy: -108.373 Base-Backbone interact. energy: -0.916 local terms energy: -120.982166 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -30.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -403.715200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.715200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.715200 (E_RNA) where: Base-Base interactions energy: -286.492 where: short stacking energy: -108.189 Base-Backbone interact. energy: -1.591 local terms energy: -115.632602 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -378.904180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.904180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.904180 (E_RNA) where: Base-Base interactions energy: -259.176 where: short stacking energy: -98.365 Base-Backbone interact. energy: 0.614 local terms energy: -120.342009 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -27.179 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: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -307.716089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.716089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.716089 (E_RNA) where: Base-Base interactions energy: -202.066 where: short stacking energy: -89.908 Base-Backbone interact. energy: -0.073 local terms energy: -107.999138 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -302.219772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.219772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.219772 (E_RNA) where: Base-Base interactions energy: -190.270 where: short stacking energy: -102.660 Base-Backbone interact. energy: -0.089 local terms energy: -112.770587 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -240.142775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.142775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.142775 (E_RNA) where: Base-Base interactions energy: -153.445 where: short stacking energy: -75.750 Base-Backbone interact. energy: -0.687 local terms energy: -87.005838 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -14.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -174.566554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.566554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.566554 (E_RNA) where: Base-Base interactions energy: -86.868 where: short stacking energy: -51.166 Base-Backbone interact. energy: -0.255 local terms energy: -87.575324 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -181.162886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.162886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.162886 (E_RNA) where: Base-Base interactions energy: -113.395 where: short stacking energy: -60.334 Base-Backbone interact. energy: -0.233 local terms energy: -67.534357 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -178.859811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.859811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.859811 (E_RNA) where: Base-Base interactions energy: -109.781 where: short stacking energy: -59.603 Base-Backbone interact. energy: 3.096 local terms energy: -72.174979 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -0.276 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: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -114.124761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.124761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.124761 (E_RNA) where: Base-Base interactions energy: -43.586 where: short stacking energy: -40.015 Base-Backbone interact. energy: -0.279 local terms energy: -70.260391 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -14.179 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: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -411.566514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.566514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.566514 (E_RNA) where: Base-Base interactions energy: -287.368 where: short stacking energy: -102.874 Base-Backbone interact. energy: -0.393 local terms energy: -123.805153 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -19.422 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: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -402.583605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.583605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.583605 (E_RNA) where: Base-Base interactions energy: -284.859 where: short stacking energy: -114.345 Base-Backbone interact. energy: -0.656 local terms energy: -117.068199 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -385.024399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.024399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.024399 (E_RNA) where: Base-Base interactions energy: -274.642 where: short stacking energy: -93.371 Base-Backbone interact. energy: -0.544 local terms energy: -109.837644 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -22.933 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: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -320.650413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.650413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.650413 (E_RNA) where: Base-Base interactions energy: -213.070 where: short stacking energy: -96.688 Base-Backbone interact. energy: -0.413 local terms energy: -107.380582 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -284.339257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.339257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.339257 (E_RNA) where: Base-Base interactions energy: -197.671 where: short stacking energy: -71.602 Base-Backbone interact. energy: 2.925 local terms energy: -90.188390 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -12.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -273.407003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.407003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.407003 (E_RNA) where: Base-Base interactions energy: -172.051 where: short stacking energy: -71.711 Base-Backbone interact. energy: -0.359 local terms energy: -100.997636 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -15.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -182.086550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.086550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.086550 (E_RNA) where: Base-Base interactions energy: -96.998 where: short stacking energy: -57.376 Base-Backbone interact. energy: 3.451 local terms energy: -88.539627 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -192.543335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.543335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.543335 (E_RNA) where: Base-Base interactions energy: -106.343 where: short stacking energy: -51.682 Base-Backbone interact. energy: 0.021 local terms energy: -86.221496 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -10.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -183.601105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.601105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.601105 (E_RNA) where: Base-Base interactions energy: -95.325 where: short stacking energy: -53.119 Base-Backbone interact. energy: -0.374 local terms energy: -90.833893 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -18.694 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: 2.931 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -116.939262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.939262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.939262 (E_RNA) where: Base-Base interactions energy: -41.554 where: short stacking energy: -28.758 Base-Backbone interact. energy: -0.407 local terms energy: -74.977935 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: 5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -399.470869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.470869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.470869 (E_RNA) where: Base-Base interactions energy: -288.162 where: short stacking energy: -109.631 Base-Backbone interact. energy: -0.957 local terms energy: -110.352075 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -24.766 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: 444 Temperature: 0.950000 Total energy: -400.585610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.585610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.585610 (E_RNA) where: Base-Base interactions energy: -282.732 where: short stacking energy: -117.655 Base-Backbone interact. energy: -0.107 local terms energy: -117.938505 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -379.472161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.472161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.472161 (E_RNA) where: Base-Base interactions energy: -262.828 where: short stacking energy: -101.500 Base-Backbone interact. energy: -1.073 local terms energy: -115.570992 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -21.640 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: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -293.146573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.146573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.146573 (E_RNA) where: Base-Base interactions energy: -189.600 where: short stacking energy: -96.720 Base-Backbone interact. energy: 0.089 local terms energy: -103.636077 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -14.791 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: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -280.870313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.870313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.870313 (E_RNA) where: Base-Base interactions energy: -190.106 where: short stacking energy: -76.135 Base-Backbone interact. energy: -0.048 local terms energy: -90.716392 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -12.155 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: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -272.244946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.244946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.244946 (E_RNA) where: Base-Base interactions energy: -175.047 where: short stacking energy: -83.235 Base-Backbone interact. energy: -0.419 local terms energy: -96.779553 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -193.423776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.423776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.423776 (E_RNA) where: Base-Base interactions energy: -108.188 where: short stacking energy: -51.308 Base-Backbone interact. energy: -1.169 local terms energy: -84.067243 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -181.315609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.315609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.315609 (E_RNA) where: Base-Base interactions energy: -86.740 where: short stacking energy: -45.367 Base-Backbone interact. energy: -0.183 local terms energy: -94.854677 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -169.334923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.334923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.334923 (E_RNA) where: Base-Base interactions energy: -84.854 where: short stacking energy: -32.118 Base-Backbone interact. energy: -0.336 local terms energy: -84.474890 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: 0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -112.917607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.917607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.917607 (E_RNA) where: Base-Base interactions energy: -42.361 where: short stacking energy: -36.250 Base-Backbone interact. energy: -0.541 local terms energy: -73.131045 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: 0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -419.582556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.582556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.582556 (E_RNA) where: Base-Base interactions energy: -294.382 where: short stacking energy: -111.546 Base-Backbone interact. energy: -1.313 local terms energy: -124.511424 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -393.829217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.829217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.829217 (E_RNA) where: Base-Base interactions energy: -279.144 where: short stacking energy: -95.076 Base-Backbone interact. energy: 0.066 local terms energy: -114.751665 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -393.944822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.944822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.944822 (E_RNA) where: Base-Base interactions energy: -275.930 where: short stacking energy: -115.213 Base-Backbone interact. energy: 0.368 local terms energy: -118.523501 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -298.106839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.106839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.106839 (E_RNA) where: Base-Base interactions energy: -190.162 where: short stacking energy: -86.214 Base-Backbone interact. energy: -0.076 local terms energy: -107.879256 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -273.928540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.928540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.928540 (E_RNA) where: Base-Base interactions energy: -185.380 where: short stacking energy: -72.761 Base-Backbone interact. energy: -0.295 local terms energy: -88.252682 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -258.977602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.977602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.977602 (E_RNA) where: Base-Base interactions energy: -165.442 where: short stacking energy: -77.518 Base-Backbone interact. energy: -0.149 local terms energy: -93.699754 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -196.346241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.346241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.346241 (E_RNA) where: Base-Base interactions energy: -123.466 where: short stacking energy: -67.123 Base-Backbone interact. energy: -0.375 local terms energy: -72.897272 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -181.513259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.513259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.513259 (E_RNA) where: Base-Base interactions energy: -98.524 where: short stacking energy: -55.815 Base-Backbone interact. energy: -0.494 local terms energy: -83.146209 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -9.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -175.338267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.338267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.338267 (E_RNA) where: Base-Base interactions energy: -92.804 where: short stacking energy: -53.756 Base-Backbone interact. energy: -0.151 local terms energy: -82.383360 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -1.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -108.483466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.483466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.483466 (E_RNA) where: Base-Base interactions energy: -53.812 where: short stacking energy: -17.625 Base-Backbone interact. energy: -0.189 local terms energy: -55.691300 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -10.211 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: 10.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -428.442514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.442514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.442514 (E_RNA) where: Base-Base interactions energy: -313.840 where: short stacking energy: -103.061 Base-Backbone interact. energy: 0.234 local terms energy: -115.170645 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -390.227386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.227386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.227386 (E_RNA) where: Base-Base interactions energy: -285.174 where: short stacking energy: -98.358 Base-Backbone interact. energy: -1.555 local terms energy: -104.570467 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -14.865 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: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -388.102420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.102420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.102420 (E_RNA) where: Base-Base interactions energy: -263.101 where: short stacking energy: -106.418 Base-Backbone interact. energy: -0.435 local terms energy: -125.264304 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -288.790277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.790277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.790277 (E_RNA) where: Base-Base interactions energy: -183.675 where: short stacking energy: -90.754 Base-Backbone interact. energy: -0.355 local terms energy: -104.760250 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -250.377865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.377865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.377865 (E_RNA) where: Base-Base interactions energy: -152.292 where: short stacking energy: -72.916 Base-Backbone interact. energy: -0.032 local terms energy: -98.054057 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -16.638 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: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -259.526658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.526658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.526658 (E_RNA) where: Base-Base interactions energy: -166.273 where: short stacking energy: -76.328 Base-Backbone interact. energy: -0.202 local terms energy: -93.091753 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -196.492580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.492580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.492580 (E_RNA) where: Base-Base interactions energy: -107.056 where: short stacking energy: -60.022 Base-Backbone interact. energy: -0.405 local terms energy: -89.031740 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -220.559202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.559202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.559202 (E_RNA) where: Base-Base interactions energy: -133.986 where: short stacking energy: -55.308 Base-Backbone interact. energy: -0.249 local terms energy: -89.334461 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -10.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -172.241141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.241141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.241141 (E_RNA) where: Base-Base interactions energy: -89.375 where: short stacking energy: -48.103 Base-Backbone interact. energy: -0.779 local terms energy: -82.086749 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -17.595 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: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -118.780685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.780685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.780685 (E_RNA) where: Base-Base interactions energy: -48.920 where: short stacking energy: -43.137 Base-Backbone interact. energy: 0.639 local terms energy: -71.124143 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: 2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -429.709383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.709383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.709383 (E_RNA) where: Base-Base interactions energy: -311.571 where: short stacking energy: -100.309 Base-Backbone interact. energy: -0.330 local terms energy: -117.808904 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -20.613 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: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -397.674699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.674699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.674699 (E_RNA) where: Base-Base interactions energy: -279.036 where: short stacking energy: -110.728 Base-Backbone interact. energy: -0.157 local terms energy: -119.025573 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -365.227278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.227278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.227278 (E_RNA) where: Base-Base interactions energy: -251.676 where: short stacking energy: -98.574 Base-Backbone interact. energy: -0.443 local terms energy: -113.770720 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -292.819145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.819145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.819145 (E_RNA) where: Base-Base interactions energy: -197.533 where: short stacking energy: -88.028 Base-Backbone interact. energy: -1.053 local terms energy: -94.638488 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -257.463481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.463481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.463481 (E_RNA) where: Base-Base interactions energy: -152.988 where: short stacking energy: -71.936 Base-Backbone interact. energy: -0.401 local terms energy: -104.075026 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -16.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -220.161180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.161180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.161180 (E_RNA) where: Base-Base interactions energy: -137.128 where: short stacking energy: -56.333 Base-Backbone interact. energy: -0.022 local terms energy: -83.182854 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -8.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -244.628858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.628858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.628858 (E_RNA) where: Base-Base interactions energy: -150.035 where: short stacking energy: -67.675 Base-Backbone interact. energy: -1.784 local terms energy: -92.810679 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -12.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -233.268372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.268372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.268372 (E_RNA) where: Base-Base interactions energy: -144.023 where: short stacking energy: -62.310 Base-Backbone interact. energy: -0.150 local terms energy: -89.095436 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -9.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -183.421530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.421530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.421530 (E_RNA) where: Base-Base interactions energy: -86.511 where: short stacking energy: -47.350 Base-Backbone interact. energy: -0.114 local terms energy: -96.797230 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -10.101 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: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -115.495395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.495395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.495395 (E_RNA) where: Base-Base interactions energy: -61.260 where: short stacking energy: -34.178 Base-Backbone interact. energy: -1.204 local terms energy: -54.360631 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -8.838 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: 3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -420.762496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.762496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.762496 (E_RNA) where: Base-Base interactions energy: -298.931 where: short stacking energy: -107.287 Base-Backbone interact. energy: -0.168 local terms energy: -121.808174 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -398.796015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.796015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.796015 (E_RNA) where: Base-Base interactions energy: -281.928 where: short stacking energy: -109.164 Base-Backbone interact. energy: 0.891 local terms energy: -117.867908 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -355.100228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.100228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.100228 (E_RNA) where: Base-Base interactions energy: -251.184 where: short stacking energy: -86.480 Base-Backbone interact. energy: -0.645 local terms energy: -103.270707 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -19.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -299.482041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.482041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.482041 (E_RNA) where: Base-Base interactions energy: -198.546 where: short stacking energy: -92.009 Base-Backbone interact. energy: -0.037 local terms energy: -100.899444 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -251.945998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.945998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.945998 (E_RNA) where: Base-Base interactions energy: -161.806 where: short stacking energy: -87.097 Base-Backbone interact. energy: -0.124 local terms energy: -90.066453 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -220.880744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.880744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.880744 (E_RNA) where: Base-Base interactions energy: -125.082 where: short stacking energy: -73.483 Base-Backbone interact. energy: -0.541 local terms energy: -95.258019 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -11.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -253.407335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.407335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.407335 (E_RNA) where: Base-Base interactions energy: -164.308 where: short stacking energy: -68.973 Base-Backbone interact. energy: -0.352 local terms energy: -88.747987 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -212.644906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.644906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.644906 (E_RNA) where: Base-Base interactions energy: -127.048 where: short stacking energy: -57.251 Base-Backbone interact. energy: -1.564 local terms energy: -84.033313 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -182.373541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.373541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.373541 (E_RNA) where: Base-Base interactions energy: -107.579 where: short stacking energy: -66.333 Base-Backbone interact. energy: 2.243 local terms energy: -81.795508 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -9.355 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.758 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -115.009894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.009894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.009894 (E_RNA) where: Base-Base interactions energy: -26.358 where: short stacking energy: -26.358 Base-Backbone interact. energy: -0.130 local terms energy: -88.522421 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -0.407 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: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -415.018619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.018619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.018619 (E_RNA) where: Base-Base interactions energy: -298.283 where: short stacking energy: -102.397 Base-Backbone interact. energy: -0.807 local terms energy: -115.928395 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -23.628 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: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -401.441189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.441189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.441189 (E_RNA) where: Base-Base interactions energy: -273.959 where: short stacking energy: -114.988 Base-Backbone interact. energy: -0.354 local terms energy: -127.128189 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -369.708654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.708654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.708654 (E_RNA) where: Base-Base interactions energy: -250.537 where: short stacking energy: -100.266 Base-Backbone interact. energy: -1.945 local terms energy: -117.226327 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -285.181803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.181803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.181803 (E_RNA) where: Base-Base interactions energy: -182.764 where: short stacking energy: -92.318 Base-Backbone interact. energy: -0.739 local terms energy: -102.437669 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -263.161539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.161539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.161539 (E_RNA) where: Base-Base interactions energy: -161.013 where: short stacking energy: -76.938 Base-Backbone interact. energy: -1.056 local terms energy: -101.092910 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -261.241667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.241667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.241667 (E_RNA) where: Base-Base interactions energy: -167.687 where: short stacking energy: -72.529 Base-Backbone interact. energy: 0.629 local terms energy: -94.184065 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -11.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -220.413653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.413653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.413653 (E_RNA) where: Base-Base interactions energy: -116.995 where: short stacking energy: -68.996 Base-Backbone interact. energy: -0.731 local terms energy: -102.687485 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -18.417 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: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -222.440081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.440081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.440081 (E_RNA) where: Base-Base interactions energy: -131.202 where: short stacking energy: -55.652 Base-Backbone interact. energy: 1.230 local terms energy: -92.523621 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -177.227452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.227452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.227452 (E_RNA) where: Base-Base interactions energy: -97.744 where: short stacking energy: -53.114 Base-Backbone interact. energy: -0.209 local terms energy: -79.273939 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: 0.750 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: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -121.380701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.380701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.380701 (E_RNA) where: Base-Base interactions energy: -61.601 where: short stacking energy: -33.431 Base-Backbone interact. energy: -1.186 local terms energy: -58.593428 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: 0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -407.435894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.435894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.435894 (E_RNA) where: Base-Base interactions energy: -287.603 where: short stacking energy: -106.151 Base-Backbone interact. energy: -0.406 local terms energy: -122.041466 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.615 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -400.622675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.622675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.622675 (E_RNA) where: Base-Base interactions energy: -279.754 where: short stacking energy: -106.863 Base-Backbone interact. energy: -0.254 local terms energy: -120.614754 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -27.519 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: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -339.261581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.261581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.261581 (E_RNA) where: Base-Base interactions energy: -238.710 where: short stacking energy: -81.160 Base-Backbone interact. energy: 0.222 local terms energy: -101.224093 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -304.002649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.002649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.002649 (E_RNA) where: Base-Base interactions energy: -196.576 where: short stacking energy: -92.728 Base-Backbone interact. energy: -0.023 local terms energy: -107.403746 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -256.639808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.639808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.639808 (E_RNA) where: Base-Base interactions energy: -169.618 where: short stacking energy: -69.897 Base-Backbone interact. energy: -1.603 local terms energy: -87.481437 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -12.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -246.903806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.903806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.903806 (E_RNA) where: Base-Base interactions energy: -152.690 where: short stacking energy: -69.125 Base-Backbone interact. energy: -0.431 local terms energy: -93.924253 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -251.143942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.143942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.143942 (E_RNA) where: Base-Base interactions energy: -154.886 where: short stacking energy: -79.724 Base-Backbone interact. energy: -0.911 local terms energy: -95.347062 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -193.424498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.424498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.424498 (E_RNA) where: Base-Base interactions energy: -106.334 where: short stacking energy: -56.712 Base-Backbone interact. energy: 1.547 local terms energy: -88.637935 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -6.909 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: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -194.803128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.803128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.803128 (E_RNA) where: Base-Base interactions energy: -110.339 where: short stacking energy: -59.649 Base-Backbone interact. energy: -0.203 local terms energy: -84.261236 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -7.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -112.694638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.694638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.694638 (E_RNA) where: Base-Base interactions energy: -44.037 where: short stacking energy: -31.814 Base-Backbone interact. energy: -1.011 local terms energy: -67.646917 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: 8.835 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: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -429.980263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.980263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.980263 (E_RNA) where: Base-Base interactions energy: -306.285 where: short stacking energy: -117.925 Base-Backbone interact. energy: -0.345 local terms energy: -124.834910 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -399.761673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.761673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.761673 (E_RNA) where: Base-Base interactions energy: -272.212 where: short stacking energy: -104.411 Base-Backbone interact. energy: -0.084 local terms energy: -127.465173 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -330.897509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.897509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.897509 (E_RNA) where: Base-Base interactions energy: -228.511 where: short stacking energy: -96.705 Base-Backbone interact. energy: -0.459 local terms energy: -101.927488 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -18.689 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: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -290.721706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.721706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.721706 (E_RNA) where: Base-Base interactions energy: -199.254 where: short stacking energy: -77.685 Base-Backbone interact. energy: -0.168 local terms energy: -91.299673 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -320.097021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.097021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.097021 (E_RNA) where: Base-Base interactions energy: -212.850 where: short stacking energy: -86.997 Base-Backbone interact. energy: -0.678 local terms energy: -106.792090 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -253.295601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.295601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.295601 (E_RNA) where: Base-Base interactions energy: -165.423 where: short stacking energy: -59.683 Base-Backbone interact. energy: -0.693 local terms energy: -87.179370 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -236.556894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.556894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.556894 (E_RNA) where: Base-Base interactions energy: -150.347 where: short stacking energy: -68.962 Base-Backbone interact. energy: 0.794 local terms energy: -87.145951 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -182.068400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.068400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.068400 (E_RNA) where: Base-Base interactions energy: -88.021 where: short stacking energy: -42.562 Base-Backbone interact. energy: -1.026 local terms energy: -93.022010 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -192.681394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.681394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.681394 (E_RNA) where: Base-Base interactions energy: -118.364 where: short stacking energy: -56.263 Base-Backbone interact. energy: 1.275 local terms energy: -75.592680 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -9.384 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: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -120.446883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.446883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.446883 (E_RNA) where: Base-Base interactions energy: -49.680 where: short stacking energy: -26.614 Base-Backbone interact. energy: 0.463 local terms energy: -71.229726 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: 4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -412.191428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.191428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.191428 (E_RNA) where: Base-Base interactions energy: -295.032 where: short stacking energy: -105.042 Base-Backbone interact. energy: -1.126 local terms energy: -116.032869 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -417.223536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.223536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.223536 (E_RNA) where: Base-Base interactions energy: -296.033 where: short stacking energy: -103.289 Base-Backbone interact. energy: -0.446 local terms energy: -120.744677 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -29.967 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: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -341.720276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.720276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.720276 (E_RNA) where: Base-Base interactions energy: -234.476 where: short stacking energy: -100.380 Base-Backbone interact. energy: 1.419 local terms energy: -108.663439 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -24.916 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: 452 Temperature: 1.050000 Total energy: -305.669556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.669556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.669556 (E_RNA) where: Base-Base interactions energy: -200.625 where: short stacking energy: -81.261 Base-Backbone interact. energy: 0.583 local terms energy: -107.149607 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -275.971547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.971547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.971547 (E_RNA) where: Base-Base interactions energy: -192.541 where: short stacking energy: -77.123 Base-Backbone interact. energy: 1.336 local terms energy: -84.766530 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -10.058 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: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -268.577965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.577965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.577965 (E_RNA) where: Base-Base interactions energy: -161.622 where: short stacking energy: -74.342 Base-Backbone interact. energy: -0.758 local terms energy: -106.198136 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -262.260388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.260388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.260388 (E_RNA) where: Base-Base interactions energy: -161.638 where: short stacking energy: -71.888 Base-Backbone interact. energy: -0.753 local terms energy: -100.340341 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -12.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -193.062284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.062284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.062284 (E_RNA) where: Base-Base interactions energy: -104.782 where: short stacking energy: -57.575 Base-Backbone interact. energy: -0.228 local terms energy: -88.052070 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -194.253684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.253684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.253684 (E_RNA) where: Base-Base interactions energy: -104.506 where: short stacking energy: -61.672 Base-Backbone interact. energy: 0.197 local terms energy: -89.944581 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -10.315 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: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -110.333660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.333660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.333660 (E_RNA) where: Base-Base interactions energy: -44.879 where: short stacking energy: -39.911 Base-Backbone interact. energy: -0.760 local terms energy: -64.694929 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -3.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -411.167806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.167806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.167806 (E_RNA) where: Base-Base interactions energy: -293.470 where: short stacking energy: -99.647 Base-Backbone interact. energy: 0.224 local terms energy: -118.272088 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -400.038222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.038222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.038222 (E_RNA) where: Base-Base interactions energy: -288.400 where: short stacking energy: -98.693 Base-Backbone interact. energy: -0.347 local terms energy: -111.291696 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -21.389 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: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -320.926432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.926432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.926432 (E_RNA) where: Base-Base interactions energy: -226.840 where: short stacking energy: -89.826 Base-Backbone interact. energy: 2.585 local terms energy: -99.306727 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -289.079461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.079461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.079461 (E_RNA) where: Base-Base interactions energy: -198.509 where: short stacking energy: -90.378 Base-Backbone interact. energy: -0.317 local terms energy: -90.489074 where: bonds (distance) C4'-P energy: -10.103 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -283.610802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.610802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.610802 (E_RNA) where: Base-Base interactions energy: -184.343 where: short stacking energy: -79.057 Base-Backbone interact. energy: -0.461 local terms energy: -98.807403 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -17.495 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: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -254.681397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.681397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.681397 (E_RNA) where: Base-Base interactions energy: -162.697 where: short stacking energy: -69.410 Base-Backbone interact. energy: -0.080 local terms energy: -91.904557 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -239.253383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.253383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.253383 (E_RNA) where: Base-Base interactions energy: -146.095 where: short stacking energy: -70.820 Base-Backbone interact. energy: -0.517 local terms energy: -100.767729 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -195.907844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.907844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.907844 (E_RNA) where: Base-Base interactions energy: -106.568 where: short stacking energy: -62.844 Base-Backbone interact. energy: 1.623 local terms energy: -90.963237 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -192.361906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.361906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.361906 (E_RNA) where: Base-Base interactions energy: -113.404 where: short stacking energy: -67.576 Base-Backbone interact. energy: 2.573 local terms energy: -81.531278 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -103.418538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.418538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.418538 (E_RNA) where: Base-Base interactions energy: -35.143 where: short stacking energy: -22.077 Base-Backbone interact. energy: -0.962 local terms energy: -67.313373 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -7.853 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: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -422.775704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.775704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.775704 (E_RNA) where: Base-Base interactions energy: -303.478 where: short stacking energy: -113.572 Base-Backbone interact. energy: 0.110 local terms energy: -119.412389 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -393.962385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.962385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.962385 (E_RNA) where: Base-Base interactions energy: -279.059 where: short stacking energy: -107.024 Base-Backbone interact. energy: -0.073 local terms energy: -114.831173 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -29.851 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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -325.399422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.399422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.399422 (E_RNA) where: Base-Base interactions energy: -213.982 where: short stacking energy: -88.971 Base-Backbone interact. energy: -0.916 local terms energy: -110.501186 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -300.980214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.980214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.980214 (E_RNA) where: Base-Base interactions energy: -199.246 where: short stacking energy: -90.153 Base-Backbone interact. energy: -1.889 local terms energy: -99.845383 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -19.221 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: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -266.911820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.911820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.911820 (E_RNA) where: Base-Base interactions energy: -167.477 where: short stacking energy: -72.774 Base-Backbone interact. energy: 0.719 local terms energy: -101.575338 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -249.072720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.072720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.072720 (E_RNA) where: Base-Base interactions energy: -158.328 where: short stacking energy: -56.241 Base-Backbone interact. energy: -1.041 local terms energy: -89.704415 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -7.048 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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -248.499615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.499615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.499615 (E_RNA) where: Base-Base interactions energy: -151.616 where: short stacking energy: -76.889 Base-Backbone interact. energy: -0.111 local terms energy: -96.773555 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -21.296 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: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -188.304202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.304202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.304202 (E_RNA) where: Base-Base interactions energy: -101.974 where: short stacking energy: -48.303 Base-Backbone interact. energy: -0.298 local terms energy: -86.032514 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -179.183091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.183091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.183091 (E_RNA) where: Base-Base interactions energy: -103.393 where: short stacking energy: -58.146 Base-Backbone interact. energy: 0.951 local terms energy: -76.741139 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -97.556229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.556229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.556229 (E_RNA) where: Base-Base interactions energy: -37.612 where: short stacking energy: -23.718 Base-Backbone interact. energy: -0.071 local terms energy: -61.422136 where: bonds (distance) C4'-P energy: -10.122 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -10.683 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: 1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -398.542740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.542740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.542740 (E_RNA) where: Base-Base interactions energy: -287.690 where: short stacking energy: -110.244 Base-Backbone interact. energy: -0.499 local terms energy: -110.353389 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -401.777786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.777786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.777786 (E_RNA) where: Base-Base interactions energy: -278.935 where: short stacking energy: -103.587 Base-Backbone interact. energy: -0.942 local terms energy: -122.230443 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -323.576455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.576455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.576455 (E_RNA) where: Base-Base interactions energy: -210.316 where: short stacking energy: -83.870 Base-Backbone interact. energy: 0.331 local terms energy: -115.686665 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -18.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -282.500958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.500958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.500958 (E_RNA) where: Base-Base interactions energy: -186.333 where: short stacking energy: -86.731 Base-Backbone interact. energy: -0.625 local terms energy: -96.314678 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -289.055505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.055505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.055505 (E_RNA) where: Base-Base interactions energy: -186.944 where: short stacking energy: -90.884 Base-Backbone interact. energy: -0.238 local terms energy: -102.920292 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -243.540262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.540262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.540262 (E_RNA) where: Base-Base interactions energy: -146.283 where: short stacking energy: -65.420 Base-Backbone interact. energy: -0.327 local terms energy: -97.211967 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -18.826 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: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -241.640783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.640783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.640783 (E_RNA) where: Base-Base interactions energy: -152.623 where: short stacking energy: -67.818 Base-Backbone interact. energy: -0.251 local terms energy: -88.766039 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -194.398481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.398481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.398481 (E_RNA) where: Base-Base interactions energy: -110.748 where: short stacking energy: -53.209 Base-Backbone interact. energy: -0.472 local terms energy: -83.179021 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -6.395 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: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -186.082448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.082448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.082448 (E_RNA) where: Base-Base interactions energy: -102.965 where: short stacking energy: -50.421 Base-Backbone interact. energy: -0.385 local terms energy: -82.732508 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -114.538190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.538190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.538190 (E_RNA) where: Base-Base interactions energy: -44.256 where: short stacking energy: -43.038 Base-Backbone interact. energy: 0.329 local terms energy: -70.611458 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: 0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -402.181192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.181192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.181192 (E_RNA) where: Base-Base interactions energy: -286.427 where: short stacking energy: -104.437 Base-Backbone interact. energy: -0.636 local terms energy: -115.384303 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -369.745847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.745847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.745847 (E_RNA) where: Base-Base interactions energy: -254.887 where: short stacking energy: -95.802 Base-Backbone interact. energy: -1.370 local terms energy: -113.551724 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -325.393824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.393824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.393824 (E_RNA) where: Base-Base interactions energy: -215.891 where: short stacking energy: -82.320 Base-Backbone interact. energy: -0.807 local terms energy: -108.902750 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -280.237916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.237916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.237916 (E_RNA) where: Base-Base interactions energy: -192.135 where: short stacking energy: -82.915 Base-Backbone interact. energy: -1.644 local terms energy: -87.717940 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -11.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -313.578903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.578903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.578903 (E_RNA) where: Base-Base interactions energy: -210.195 where: short stacking energy: -87.990 Base-Backbone interact. energy: 2.332 local terms energy: -105.715678 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -23.327 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: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -246.031156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.031156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.031156 (E_RNA) where: Base-Base interactions energy: -148.910 where: short stacking energy: -63.682 Base-Backbone interact. energy: -0.847 local terms energy: -96.273421 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -14.343 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: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -242.206681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.206681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.206681 (E_RNA) where: Base-Base interactions energy: -146.045 where: short stacking energy: -71.929 Base-Backbone interact. energy: -1.360 local terms energy: -94.801504 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -184.981342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.981342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.981342 (E_RNA) where: Base-Base interactions energy: -112.739 where: short stacking energy: -56.629 Base-Backbone interact. energy: -1.325 local terms energy: -70.917467 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -172.880240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.880240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.880240 (E_RNA) where: Base-Base interactions energy: -102.008 where: short stacking energy: -52.184 Base-Backbone interact. energy: -1.474 local terms energy: -69.484960 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: 0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -112.835460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.835460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.835460 (E_RNA) where: Base-Base interactions energy: -48.541 where: short stacking energy: -41.667 Base-Backbone interact. energy: 1.126 local terms energy: -66.418955 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -391.968402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.968402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.968402 (E_RNA) where: Base-Base interactions energy: -274.909 where: short stacking energy: -103.730 Base-Backbone interact. energy: -0.111 local terms energy: -117.942295 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -403.739687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.739687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.739687 (E_RNA) where: Base-Base interactions energy: -272.217 where: short stacking energy: -107.736 Base-Backbone interact. energy: -1.457 local terms energy: -130.464097 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -337.654472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.654472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.654472 (E_RNA) where: Base-Base interactions energy: -226.680 where: short stacking energy: -86.930 Base-Backbone interact. energy: -0.552 local terms energy: -110.422425 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -18.863 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: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -320.141349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.141349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.141349 (E_RNA) where: Base-Base interactions energy: -209.008 where: short stacking energy: -100.622 Base-Backbone interact. energy: -0.613 local terms energy: -110.520569 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -270.574330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.574330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.574330 (E_RNA) where: Base-Base interactions energy: -180.168 where: short stacking energy: -84.735 Base-Backbone interact. energy: -0.500 local terms energy: -89.907173 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -16.562 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: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -259.022615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.022615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.022615 (E_RNA) where: Base-Base interactions energy: -171.467 where: short stacking energy: -73.116 Base-Backbone interact. energy: -0.944 local terms energy: -86.611707 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -16.055 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: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -243.492483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.492483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.492483 (E_RNA) where: Base-Base interactions energy: -147.684 where: short stacking energy: -71.166 Base-Backbone interact. energy: 2.977 local terms energy: -98.785614 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -193.709194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.709194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.709194 (E_RNA) where: Base-Base interactions energy: -101.023 where: short stacking energy: -54.105 Base-Backbone interact. energy: -0.028 local terms energy: -92.657682 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -12.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -171.766025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.766025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.766025 (E_RNA) where: Base-Base interactions energy: -88.549 where: short stacking energy: -43.574 Base-Backbone interact. energy: -0.058 local terms energy: -86.146552 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.987 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -116.091874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.091874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.091874 (E_RNA) where: Base-Base interactions energy: -51.597 where: short stacking energy: -31.493 Base-Backbone interact. energy: 1.108 local terms energy: -65.603648 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: 3.561 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: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -397.500840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.500840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.500840 (E_RNA) where: Base-Base interactions energy: -287.142 where: short stacking energy: -103.988 Base-Backbone interact. energy: -1.124 local terms energy: -109.235180 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -405.469285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.469285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.469285 (E_RNA) where: Base-Base interactions energy: -283.672 where: short stacking energy: -118.369 Base-Backbone interact. energy: -0.723 local terms energy: -121.073742 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -35.466 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: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -359.527889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.527889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.527889 (E_RNA) where: Base-Base interactions energy: -251.769 where: short stacking energy: -97.303 Base-Backbone interact. energy: -1.075 local terms energy: -106.955172 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -337.740045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.740045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.740045 (E_RNA) where: Base-Base interactions energy: -235.181 where: short stacking energy: -90.264 Base-Backbone interact. energy: -0.430 local terms energy: -102.129023 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -298.237996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.237996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.237996 (E_RNA) where: Base-Base interactions energy: -193.428 where: short stacking energy: -82.670 Base-Backbone interact. energy: -0.251 local terms energy: -105.157193 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -281.255773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.255773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.255773 (E_RNA) where: Base-Base interactions energy: -189.081 where: short stacking energy: -84.389 Base-Backbone interact. energy: -0.088 local terms energy: -94.472992 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -234.580527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.580527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.580527 (E_RNA) where: Base-Base interactions energy: -138.972 where: short stacking energy: -68.146 Base-Backbone interact. energy: -0.167 local terms energy: -95.441029 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -16.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -201.033736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.033736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.033736 (E_RNA) where: Base-Base interactions energy: -112.545 where: short stacking energy: -52.632 Base-Backbone interact. energy: -0.545 local terms energy: -89.330086 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -169.265889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.265889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.265889 (E_RNA) where: Base-Base interactions energy: -91.121 where: short stacking energy: -48.913 Base-Backbone interact. energy: -0.113 local terms energy: -78.031560 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -4.316 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -126.676346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.676346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.676346 (E_RNA) where: Base-Base interactions energy: -54.172 where: short stacking energy: -46.294 Base-Backbone interact. energy: -0.547 local terms energy: -73.515249 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -405.316328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.316328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.316328 (E_RNA) where: Base-Base interactions energy: -284.896 where: short stacking energy: -108.734 Base-Backbone interact. energy: -0.565 local terms energy: -120.147234 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -399.651490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.651490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.651490 (E_RNA) where: Base-Base interactions energy: -276.672 where: short stacking energy: -106.044 Base-Backbone interact. energy: -0.262 local terms energy: -122.717699 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -15.428 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: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -358.909402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.909402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.909402 (E_RNA) where: Base-Base interactions energy: -249.522 where: short stacking energy: -99.866 Base-Backbone interact. energy: -1.011 local terms energy: -108.514633 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -17.676 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: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -322.772134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.772134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.772134 (E_RNA) where: Base-Base interactions energy: -224.538 where: short stacking energy: -93.598 Base-Backbone interact. energy: -0.473 local terms energy: -97.993205 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -292.402772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.402772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.402772 (E_RNA) where: Base-Base interactions energy: -203.504 where: short stacking energy: -83.134 Base-Backbone interact. energy: -0.492 local terms energy: -88.406595 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -245.599920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.599920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.599920 (E_RNA) where: Base-Base interactions energy: -147.544 where: short stacking energy: -68.361 Base-Backbone interact. energy: -1.341 local terms energy: -96.714406 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -12.838 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: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -269.704002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.704002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.704002 (E_RNA) where: Base-Base interactions energy: -173.122 where: short stacking energy: -76.246 Base-Backbone interact. energy: -0.389 local terms energy: -96.375012 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -150.844290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.844290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.844290 (E_RNA) where: Base-Base interactions energy: -64.777 where: short stacking energy: -34.080 Base-Backbone interact. energy: -1.070 local terms energy: -85.069682 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: 5.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -185.022805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.022805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.022805 (E_RNA) where: Base-Base interactions energy: -99.253 where: short stacking energy: -41.402 Base-Backbone interact. energy: -0.573 local terms energy: -85.197618 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: 1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -141.039548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.039548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.039548 (E_RNA) where: Base-Base interactions energy: -62.495 where: short stacking energy: -49.218 Base-Backbone interact. energy: -1.136 local terms energy: -77.408743 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -4.299 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: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -402.319929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.319929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.319929 (E_RNA) where: Base-Base interactions energy: -279.647 where: short stacking energy: -95.696 Base-Backbone interact. energy: -0.308 local terms energy: -122.365173 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -407.751374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.751374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.751374 (E_RNA) where: Base-Base interactions energy: -287.282 where: short stacking energy: -105.079 Base-Backbone interact. energy: -0.890 local terms energy: -120.158331 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -360.753867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.753867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.753867 (E_RNA) where: Base-Base interactions energy: -230.831 where: short stacking energy: -96.952 Base-Backbone interact. energy: -0.425 local terms energy: -130.152232 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -326.771040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.771040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.771040 (E_RNA) where: Base-Base interactions energy: -229.605 where: short stacking energy: -89.564 Base-Backbone interact. energy: 0.453 local terms energy: -97.619053 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -316.269476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.269476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.269476 (E_RNA) where: Base-Base interactions energy: -213.196 where: short stacking energy: -89.595 Base-Backbone interact. energy: -0.186 local terms energy: -102.887583 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -249.889427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.889427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.889427 (E_RNA) where: Base-Base interactions energy: -159.710 where: short stacking energy: -77.317 Base-Backbone interact. energy: -0.361 local terms energy: -92.440243 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.622 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -276.947457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.947457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.947457 (E_RNA) where: Base-Base interactions energy: -181.703 where: short stacking energy: -66.328 Base-Backbone interact. energy: -2.520 local terms energy: -92.724567 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -13.971 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: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -145.608959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.608959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.608959 (E_RNA) where: Base-Base interactions energy: -64.653 where: short stacking energy: -41.119 Base-Backbone interact. energy: -0.041 local terms energy: -80.914803 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -6.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -190.097087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.097087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.097087 (E_RNA) where: Base-Base interactions energy: -119.428 where: short stacking energy: -53.810 Base-Backbone interact. energy: 0.714 local terms energy: -71.383713 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -4.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -120.130422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.130422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.130422 (E_RNA) where: Base-Base interactions energy: -49.908 where: short stacking energy: -29.492 Base-Backbone interact. energy: 0.643 local terms energy: -71.694331 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -7.995 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: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -410.238060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.238060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.238060 (E_RNA) where: Base-Base interactions energy: -284.036 where: short stacking energy: -117.317 Base-Backbone interact. energy: -0.341 local terms energy: -125.860982 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -398.607704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.607704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.607704 (E_RNA) where: Base-Base interactions energy: -281.643 where: short stacking energy: -116.613 Base-Backbone interact. energy: 2.281 local terms energy: -119.245314 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -33.136 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: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -363.226758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.226758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.226758 (E_RNA) where: Base-Base interactions energy: -244.658 where: short stacking energy: -106.278 Base-Backbone interact. energy: -0.807 local terms energy: -117.761928 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -327.154666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.154666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.154666 (E_RNA) where: Base-Base interactions energy: -217.995 where: short stacking energy: -91.351 Base-Backbone interact. energy: -0.474 local terms energy: -108.686143 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -22.544 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: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -301.963232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.963232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.963232 (E_RNA) where: Base-Base interactions energy: -200.699 where: short stacking energy: -86.248 Base-Backbone interact. energy: -1.597 local terms energy: -99.903724 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -18.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -271.751197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.751197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.751197 (E_RNA) where: Base-Base interactions energy: -180.025 where: short stacking energy: -81.536 Base-Backbone interact. energy: -0.496 local terms energy: -92.762204 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -236.048768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.048768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.048768 (E_RNA) where: Base-Base interactions energy: -149.079 where: short stacking energy: -55.900 Base-Backbone interact. energy: -1.342 local terms energy: -85.628049 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -197.581008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.581008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.581008 (E_RNA) where: Base-Base interactions energy: -117.349 where: short stacking energy: -55.748 Base-Backbone interact. energy: -0.266 local terms energy: -79.966583 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -3.300 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: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -156.872977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.872977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.872977 (E_RNA) where: Base-Base interactions energy: -80.346 where: short stacking energy: -46.120 Base-Backbone interact. energy: -0.733 local terms energy: -77.016922 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -104.376184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.376184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.376184 (E_RNA) where: Base-Base interactions energy: -30.497 where: short stacking energy: -23.503 Base-Backbone interact. energy: -0.638 local terms energy: -73.240534 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: 8.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -423.490187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.490187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.490187 (E_RNA) where: Base-Base interactions energy: -295.866 where: short stacking energy: -116.474 Base-Backbone interact. energy: -0.914 local terms energy: -126.709782 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -407.971125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.971125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.971125 (E_RNA) where: Base-Base interactions energy: -281.606 where: short stacking energy: -117.640 Base-Backbone interact. energy: -0.436 local terms energy: -125.929197 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -351.613592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.613592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.613592 (E_RNA) where: Base-Base interactions energy: -238.410 where: short stacking energy: -97.650 Base-Backbone interact. energy: -1.043 local terms energy: -112.160783 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -327.000464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.000464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.000464 (E_RNA) where: Base-Base interactions energy: -218.315 where: short stacking energy: -88.601 Base-Backbone interact. energy: 0.384 local terms energy: -109.068973 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -288.464045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.464045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.464045 (E_RNA) where: Base-Base interactions energy: -186.072 where: short stacking energy: -82.910 Base-Backbone interact. energy: -0.834 local terms energy: -102.884794 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -269.403158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.403158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.403158 (E_RNA) where: Base-Base interactions energy: -184.360 where: short stacking energy: -66.077 Base-Backbone interact. energy: -1.197 local terms energy: -84.736268 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -10.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -207.528903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.528903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.528903 (E_RNA) where: Base-Base interactions energy: -138.983 where: short stacking energy: -62.570 Base-Backbone interact. energy: 0.424 local terms energy: -68.969259 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -3.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -219.312894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.312894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.312894 (E_RNA) where: Base-Base interactions energy: -135.285 where: short stacking energy: -58.204 Base-Backbone interact. energy: -0.668 local terms energy: -83.801446 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -179.454726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.454726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.454726 (E_RNA) where: Base-Base interactions energy: -104.161 where: short stacking energy: -62.043 Base-Backbone interact. energy: 1.399 local terms energy: -76.692957 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -112.523571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.523571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.523571 (E_RNA) where: Base-Base interactions energy: -44.986 where: short stacking energy: -30.087 Base-Backbone interact. energy: 0.417 local terms energy: -69.936812 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.982 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -420.472787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.472787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.472787 (E_RNA) where: Base-Base interactions energy: -302.839 where: short stacking energy: -112.820 Base-Backbone interact. energy: -0.350 local terms energy: -117.284049 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -29.344 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: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -427.394549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.394549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.394549 (E_RNA) where: Base-Base interactions energy: -297.852 where: short stacking energy: -115.576 Base-Backbone interact. energy: -0.466 local terms energy: -129.757519 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -354.913830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.913830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.913830 (E_RNA) where: Base-Base interactions energy: -246.519 where: short stacking energy: -106.842 Base-Backbone interact. energy: -0.448 local terms energy: -108.470021 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -332.114296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.114296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.114296 (E_RNA) where: Base-Base interactions energy: -233.019 where: short stacking energy: -93.904 Base-Backbone interact. energy: -0.656 local terms energy: -100.424468 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -14.304 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: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -302.027552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.027552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.027552 (E_RNA) where: Base-Base interactions energy: -208.127 where: short stacking energy: -89.409 Base-Backbone interact. energy: 1.500 local terms energy: -95.401177 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -275.406792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.406792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.406792 (E_RNA) where: Base-Base interactions energy: -183.983 where: short stacking energy: -84.208 Base-Backbone interact. energy: -1.219 local terms energy: -90.205403 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -232.273091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.273091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.273091 (E_RNA) where: Base-Base interactions energy: -135.199 where: short stacking energy: -71.600 Base-Backbone interact. energy: -0.372 local terms energy: -96.701337 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -14.444 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: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -184.930532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.930532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.930532 (E_RNA) where: Base-Base interactions energy: -99.725 where: short stacking energy: -57.376 Base-Backbone interact. energy: -0.287 local terms energy: -84.918319 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -4.249 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: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -180.770319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.770319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.770319 (E_RNA) where: Base-Base interactions energy: -97.236 where: short stacking energy: -40.015 Base-Backbone interact. energy: -0.836 local terms energy: -82.697682 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -10.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -113.800556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.800556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.800556 (E_RNA) where: Base-Base interactions energy: -41.863 where: short stacking energy: -40.615 Base-Backbone interact. energy: 0.728 local terms energy: -73.576627 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -421.073802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.073802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.073802 (E_RNA) where: Base-Base interactions energy: -290.956 where: short stacking energy: -114.231 Base-Backbone interact. energy: -0.605 local terms energy: -129.512882 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -402.585967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.585967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.585967 (E_RNA) where: Base-Base interactions energy: -283.361 where: short stacking energy: -109.113 Base-Backbone interact. energy: -0.788 local terms energy: -118.437051 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -347.807740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.807740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.807740 (E_RNA) where: Base-Base interactions energy: -246.847 where: short stacking energy: -100.690 Base-Backbone interact. energy: -0.493 local terms energy: -100.468008 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -304.924129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.924129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.924129 (E_RNA) where: Base-Base interactions energy: -211.225 where: short stacking energy: -90.263 Base-Backbone interact. energy: -2.222 local terms energy: -91.477493 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -15.967 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: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -277.132928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.132928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.132928 (E_RNA) where: Base-Base interactions energy: -186.853 where: short stacking energy: -79.673 Base-Backbone interact. energy: -0.347 local terms energy: -94.126319 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -262.366136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.366136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.366136 (E_RNA) where: Base-Base interactions energy: -177.050 where: short stacking energy: -64.670 Base-Backbone interact. energy: 0.135 local terms energy: -85.813618 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -8.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -224.861064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.861064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.861064 (E_RNA) where: Base-Base interactions energy: -142.840 where: short stacking energy: -71.809 Base-Backbone interact. energy: -0.087 local terms energy: -81.933262 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -206.740637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.740637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.740637 (E_RNA) where: Base-Base interactions energy: -110.730 where: short stacking energy: -63.308 Base-Backbone interact. energy: -0.024 local terms energy: -95.986325 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -195.750085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.750085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.750085 (E_RNA) where: Base-Base interactions energy: -112.435 where: short stacking energy: -64.992 Base-Backbone interact. energy: -0.227 local terms energy: -83.676229 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -117.386751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.386751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.386751 (E_RNA) where: Base-Base interactions energy: -47.951 where: short stacking energy: -37.434 Base-Backbone interact. energy: 2.211 local terms energy: -72.692390 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: 3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -417.796585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.796585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.796585 (E_RNA) where: Base-Base interactions energy: -295.077 where: short stacking energy: -107.215 Base-Backbone interact. energy: -0.826 local terms energy: -121.893857 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -405.678088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.678088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.678088 (E_RNA) where: Base-Base interactions energy: -283.804 where: short stacking energy: -119.724 Base-Backbone interact. energy: -0.827 local terms energy: -121.047210 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -30.262 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: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -337.321463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.321463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.321463 (E_RNA) where: Base-Base interactions energy: -227.211 where: short stacking energy: -89.110 Base-Backbone interact. energy: -0.723 local terms energy: -110.422972 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -319.850072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.850072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.850072 (E_RNA) where: Base-Base interactions energy: -234.813 where: short stacking energy: -85.212 Base-Backbone interact. energy: -1.036 local terms energy: -84.590181 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -275.542895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.542895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.542895 (E_RNA) where: Base-Base interactions energy: -176.075 where: short stacking energy: -77.568 Base-Backbone interact. energy: -0.341 local terms energy: -99.903637 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -240.636971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.636971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.636971 (E_RNA) where: Base-Base interactions energy: -150.490 where: short stacking energy: -68.935 Base-Backbone interact. energy: -0.129 local terms energy: -90.018817 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -5.969 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: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -257.917580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.917580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.917580 (E_RNA) where: Base-Base interactions energy: -169.053 where: short stacking energy: -72.205 Base-Backbone interact. energy: -0.652 local terms energy: -89.347876 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -195.983784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.983784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.983784 (E_RNA) where: Base-Base interactions energy: -122.818 where: short stacking energy: -63.437 Base-Backbone interact. energy: 1.295 local terms energy: -74.460484 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -8.607 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -184.132222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.132222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.132222 (E_RNA) where: Base-Base interactions energy: -104.399 where: short stacking energy: -60.149 Base-Backbone interact. energy: 1.581 local terms energy: -81.314090 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -8.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -154.523599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.523599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.523599 (E_RNA) where: Base-Base interactions energy: -92.672 where: short stacking energy: -32.841 Base-Backbone interact. energy: -0.434 local terms energy: -61.417636 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: 9.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -416.946418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.946418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.946418 (E_RNA) where: Base-Base interactions energy: -307.641 where: short stacking energy: -111.649 Base-Backbone interact. energy: -0.498 local terms energy: -108.807872 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -397.686676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.686676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.686676 (E_RNA) where: Base-Base interactions energy: -291.015 where: short stacking energy: -108.179 Base-Backbone interact. energy: -0.446 local terms energy: -106.225253 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -355.229107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.229107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.229107 (E_RNA) where: Base-Base interactions energy: -244.194 where: short stacking energy: -87.956 Base-Backbone interact. energy: -0.066 local terms energy: -110.968393 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -17.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -343.884284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.884284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.884284 (E_RNA) where: Base-Base interactions energy: -238.009 where: short stacking energy: -94.693 Base-Backbone interact. energy: -0.447 local terms energy: -105.428405 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -14.521 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: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -242.667435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.667435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.667435 (E_RNA) where: Base-Base interactions energy: -147.864 where: short stacking energy: -64.162 Base-Backbone interact. energy: -0.368 local terms energy: -94.435746 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -257.210227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.210227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.210227 (E_RNA) where: Base-Base interactions energy: -168.126 where: short stacking energy: -83.437 Base-Backbone interact. energy: 0.785 local terms energy: -89.869800 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -8.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -234.707986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.707986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.707986 (E_RNA) where: Base-Base interactions energy: -142.120 where: short stacking energy: -68.252 Base-Backbone interact. energy: -1.063 local terms energy: -92.157176 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -11.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -257.886828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.886828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.886828 (E_RNA) where: Base-Base interactions energy: -169.547 where: short stacking energy: -76.977 Base-Backbone interact. energy: 0.951 local terms energy: -89.290443 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -17.913 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: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -175.308981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.308981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.308981 (E_RNA) where: Base-Base interactions energy: -95.363 where: short stacking energy: -54.776 Base-Backbone interact. energy: -0.500 local terms energy: -79.446031 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -183.951015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.951015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.951015 (E_RNA) where: Base-Base interactions energy: -115.897 where: short stacking energy: -54.843 Base-Backbone interact. energy: -0.324 local terms energy: -71.932354 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -407.717897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.717897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.717897 (E_RNA) where: Base-Base interactions energy: -283.014 where: short stacking energy: -113.512 Base-Backbone interact. energy: -0.585 local terms energy: -124.118249 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -353.958315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.958315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.958315 (E_RNA) where: Base-Base interactions energy: -246.086 where: short stacking energy: -106.464 Base-Backbone interact. energy: -0.334 local terms energy: -107.538977 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -14.993 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: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -395.925835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.925835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.925835 (E_RNA) where: Base-Base interactions energy: -288.051 where: short stacking energy: -103.390 Base-Backbone interact. energy: -0.601 local terms energy: -107.274443 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -13.172 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: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -346.340525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.340525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.340525 (E_RNA) where: Base-Base interactions energy: -242.628 where: short stacking energy: -90.847 Base-Backbone interact. energy: -0.512 local terms energy: -103.200329 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -261.457229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.457229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.457229 (E_RNA) where: Base-Base interactions energy: -164.672 where: short stacking energy: -85.907 Base-Backbone interact. energy: -0.351 local terms energy: -97.026493 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -254.394730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.394730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.394730 (E_RNA) where: Base-Base interactions energy: -156.492 where: short stacking energy: -74.286 Base-Backbone interact. energy: -0.564 local terms energy: -97.338360 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -12.713 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: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -232.609447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.609447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.609447 (E_RNA) where: Base-Base interactions energy: -145.155 where: short stacking energy: -56.592 Base-Backbone interact. energy: -0.151 local terms energy: -87.303394 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -243.404141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.404141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.404141 (E_RNA) where: Base-Base interactions energy: -159.650 where: short stacking energy: -65.995 Base-Backbone interact. energy: 1.221 local terms energy: -86.380108 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -10.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -178.804960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.804960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.804960 (E_RNA) where: Base-Base interactions energy: -94.309 where: short stacking energy: -55.104 Base-Backbone interact. energy: 0.027 local terms energy: -84.523179 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -7.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -162.950166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.950166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.950166 (E_RNA) where: Base-Base interactions energy: -89.859 where: short stacking energy: -48.970 Base-Backbone interact. energy: 0.117 local terms energy: -74.047571 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -4.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -417.928272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.928272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.928272 (E_RNA) where: Base-Base interactions energy: -293.424 where: short stacking energy: -112.157 Base-Backbone interact. energy: -0.454 local terms energy: -124.049667 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -344.923970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.923970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.923970 (E_RNA) where: Base-Base interactions energy: -233.898 where: short stacking energy: -100.706 Base-Backbone interact. energy: -0.388 local terms energy: -110.638025 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -22.712 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: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -397.000730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.000730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.000730 (E_RNA) where: Base-Base interactions energy: -279.408 where: short stacking energy: -102.635 Base-Backbone interact. energy: -1.432 local terms energy: -116.160302 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -17.956 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -328.677260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.677260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.677260 (E_RNA) where: Base-Base interactions energy: -228.052 where: short stacking energy: -90.992 Base-Backbone interact. energy: -0.576 local terms energy: -100.049414 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -19.424 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: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -261.642655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.642655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.642655 (E_RNA) where: Base-Base interactions energy: -166.253 where: short stacking energy: -81.278 Base-Backbone interact. energy: -1.369 local terms energy: -94.597668 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -12.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -258.057469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.057469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.057469 (E_RNA) where: Base-Base interactions energy: -167.277 where: short stacking energy: -87.297 Base-Backbone interact. energy: -0.203 local terms energy: -94.420986 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.844 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -259.444198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.444198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.444198 (E_RNA) where: Base-Base interactions energy: -171.349 where: short stacking energy: -71.779 Base-Backbone interact. energy: -0.700 local terms energy: -87.395230 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -220.712088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.712088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.712088 (E_RNA) where: Base-Base interactions energy: -123.672 where: short stacking energy: -47.830 Base-Backbone interact. energy: -0.778 local terms energy: -96.408864 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -13.555 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: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -163.886495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.886495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.886495 (E_RNA) where: Base-Base interactions energy: -94.888 where: short stacking energy: -47.369 Base-Backbone interact. energy: 0.217 local terms energy: -69.717480 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: 0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -119.626209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.626209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.626209 (E_RNA) where: Base-Base interactions energy: -51.826 where: short stacking energy: -48.445 Base-Backbone interact. energy: 0.491 local terms energy: -70.480898 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -1.972 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: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -423.245324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.245324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.245324 (E_RNA) where: Base-Base interactions energy: -291.358 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.710 local terms energy: -131.177695 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -390.064750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.064750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.064750 (E_RNA) where: Base-Base interactions energy: -277.290 where: short stacking energy: -107.574 Base-Backbone interact. energy: -0.050 local terms energy: -112.725463 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -28.739 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: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -323.063047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.063047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.063047 (E_RNA) where: Base-Base interactions energy: -210.902 where: short stacking energy: -89.202 Base-Backbone interact. energy: -0.316 local terms energy: -112.008415 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -14.784 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: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -336.914123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.914123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.914123 (E_RNA) where: Base-Base interactions energy: -232.510 where: short stacking energy: -95.508 Base-Backbone interact. energy: -0.777 local terms energy: -103.627293 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -243.905139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.905139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.905139 (E_RNA) where: Base-Base interactions energy: -144.952 where: short stacking energy: -74.076 Base-Backbone interact. energy: -0.256 local terms energy: -99.914089 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -17.821 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: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -254.800519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.800519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.800519 (E_RNA) where: Base-Base interactions energy: -159.787 where: short stacking energy: -70.942 Base-Backbone interact. energy: -0.243 local terms energy: -95.421816 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -237.810766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.810766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.810766 (E_RNA) where: Base-Base interactions energy: -160.679 where: short stacking energy: -70.995 Base-Backbone interact. energy: 4.616 local terms energy: -81.747723 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -6.531 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: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -188.255112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.255112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.255112 (E_RNA) where: Base-Base interactions energy: -109.227 where: short stacking energy: -64.735 Base-Backbone interact. energy: -0.550 local terms energy: -78.478015 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -10.360 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: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -202.138659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.138659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.138659 (E_RNA) where: Base-Base interactions energy: -122.412 where: short stacking energy: -55.927 Base-Backbone interact. energy: -0.350 local terms energy: -79.669401 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -121.006585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.006585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.006585 (E_RNA) where: Base-Base interactions energy: -56.978 where: short stacking energy: -43.490 Base-Backbone interact. energy: -0.329 local terms energy: -63.700147 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -423.622324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.622324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.622324 (E_RNA) where: Base-Base interactions energy: -285.967 where: short stacking energy: -111.736 Base-Backbone interact. energy: -0.108 local terms energy: -137.548068 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -399.615663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.615663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.615663 (E_RNA) where: Base-Base interactions energy: -286.159 where: short stacking energy: -108.645 Base-Backbone interact. energy: -0.352 local terms energy: -113.104129 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -18.444 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: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -329.005143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.005143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.005143 (E_RNA) where: Base-Base interactions energy: -222.694 where: short stacking energy: -80.483 Base-Backbone interact. energy: -0.942 local terms energy: -105.369043 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -314.779660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.779660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.779660 (E_RNA) where: Base-Base interactions energy: -211.696 where: short stacking energy: -92.119 Base-Backbone interact. energy: -0.922 local terms energy: -102.161452 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -269.347790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.347790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.347790 (E_RNA) where: Base-Base interactions energy: -170.191 where: short stacking energy: -78.277 Base-Backbone interact. energy: -0.067 local terms energy: -100.137679 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -18.117 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: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -240.033288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.033288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.033288 (E_RNA) where: Base-Base interactions energy: -153.483 where: short stacking energy: -73.058 Base-Backbone interact. energy: -0.479 local terms energy: -86.403509 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -11.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -233.354552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.354552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.354552 (E_RNA) where: Base-Base interactions energy: -140.926 where: short stacking energy: -61.556 Base-Backbone interact. energy: -0.551 local terms energy: -92.242903 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -10.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -235.714788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.714788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.714788 (E_RNA) where: Base-Base interactions energy: -149.377 where: short stacking energy: -68.601 Base-Backbone interact. energy: -0.578 local terms energy: -85.760003 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -10.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -179.904697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.904697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.904697 (E_RNA) where: Base-Base interactions energy: -102.633 where: short stacking energy: -58.539 Base-Backbone interact. energy: 0.108 local terms energy: -77.379286 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -12.177 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: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -118.238651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.238651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.238651 (E_RNA) where: Base-Base interactions energy: -40.966 where: short stacking energy: -29.483 Base-Backbone interact. energy: -0.314 local terms energy: -77.396601 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -422.917051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.917051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.917051 (E_RNA) where: Base-Base interactions energy: -298.637 where: short stacking energy: -127.105 Base-Backbone interact. energy: -0.318 local terms energy: -123.962599 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -38.335 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: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -404.101083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.101083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.101083 (E_RNA) where: Base-Base interactions energy: -291.104 where: short stacking energy: -106.727 Base-Backbone interact. energy: -0.142 local terms energy: -113.807501 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -338.462221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.462221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.462221 (E_RNA) where: Base-Base interactions energy: -233.874 where: short stacking energy: -94.970 Base-Backbone interact. energy: -0.619 local terms energy: -103.969686 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -334.456505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.456505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.456505 (E_RNA) where: Base-Base interactions energy: -230.986 where: short stacking energy: -97.746 Base-Backbone interact. energy: -0.447 local terms energy: -103.023632 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -18.674 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: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -260.297947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.297947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.297947 (E_RNA) where: Base-Base interactions energy: -173.583 where: short stacking energy: -75.502 Base-Backbone interact. energy: -0.951 local terms energy: -86.375186 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -14.212 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: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -230.195039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.195039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.195039 (E_RNA) where: Base-Base interactions energy: -149.968 where: short stacking energy: -62.112 Base-Backbone interact. energy: -0.643 local terms energy: -81.699740 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -5.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -238.603091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.603091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.603091 (E_RNA) where: Base-Base interactions energy: -152.244 where: short stacking energy: -72.868 Base-Backbone interact. energy: 0.299 local terms energy: -88.563620 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -11.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -185.018380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.018380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.018380 (E_RNA) where: Base-Base interactions energy: -98.927 where: short stacking energy: -54.155 Base-Backbone interact. energy: -0.116 local terms energy: -85.975267 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -211.233717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.233717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.233717 (E_RNA) where: Base-Base interactions energy: -139.026 where: short stacking energy: -41.697 Base-Backbone interact. energy: 0.208 local terms energy: -72.415578 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -141.260583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.260583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.260583 (E_RNA) where: Base-Base interactions energy: -68.678 where: short stacking energy: -41.130 Base-Backbone interact. energy: -0.680 local terms energy: -72.275172 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: 0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -424.215579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.215579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.215579 (E_RNA) where: Base-Base interactions energy: -302.721 where: short stacking energy: -122.134 Base-Backbone interact. energy: 1.051 local terms energy: -122.909554 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -396.686361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.686361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.686361 (E_RNA) where: Base-Base interactions energy: -286.214 where: short stacking energy: -106.349 Base-Backbone interact. energy: -0.232 local terms energy: -110.239746 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -353.251205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.251205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.251205 (E_RNA) where: Base-Base interactions energy: -242.219 where: short stacking energy: -100.382 Base-Backbone interact. energy: -0.488 local terms energy: -111.305450 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -328.211393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.211393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.211393 (E_RNA) where: Base-Base interactions energy: -218.468 where: short stacking energy: -84.312 Base-Backbone interact. energy: 0.033 local terms energy: -111.775107 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -18.519 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: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -271.821855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.821855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.821855 (E_RNA) where: Base-Base interactions energy: -175.727 where: short stacking energy: -70.391 Base-Backbone interact. energy: 1.746 local terms energy: -97.925803 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -232.513658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.513658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.513658 (E_RNA) where: Base-Base interactions energy: -139.792 where: short stacking energy: -64.433 Base-Backbone interact. energy: -0.256 local terms energy: -93.521857 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -235.663891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.663891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.663891 (E_RNA) where: Base-Base interactions energy: -148.565 where: short stacking energy: -72.602 Base-Backbone interact. energy: -0.848 local terms energy: -86.394091 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -191.748480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.748480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.748480 (E_RNA) where: Base-Base interactions energy: -101.911 where: short stacking energy: -59.450 Base-Backbone interact. energy: -0.110 local terms energy: -89.727106 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -8.033 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: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -218.558292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.558292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.558292 (E_RNA) where: Base-Base interactions energy: -131.134 where: short stacking energy: -54.862 Base-Backbone interact. energy: 0.256 local terms energy: -87.679504 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -6.792 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: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -111.164482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.164482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.164482 (E_RNA) where: Base-Base interactions energy: -39.669 where: short stacking energy: -40.747 Base-Backbone interact. energy: 0.060 local terms energy: -71.555229 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -442.754819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.754819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.754819 (E_RNA) where: Base-Base interactions energy: -312.074 where: short stacking energy: -119.389 Base-Backbone interact. energy: -0.674 local terms energy: -130.624829 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -406.915101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.915101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.915101 (E_RNA) where: Base-Base interactions energy: -293.310 where: short stacking energy: -100.473 Base-Backbone interact. energy: -0.624 local terms energy: -112.981004 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -346.558698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.558698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.558698 (E_RNA) where: Base-Base interactions energy: -240.544 where: short stacking energy: -100.155 Base-Backbone interact. energy: -1.679 local terms energy: -104.335762 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -345.377428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.377428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377428 (E_RNA) where: Base-Base interactions energy: -237.969 where: short stacking energy: -88.975 Base-Backbone interact. energy: -0.829 local terms energy: -109.376307 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -16.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -280.811741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.811741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.811741 (E_RNA) where: Base-Base interactions energy: -191.391 where: short stacking energy: -81.480 Base-Backbone interact. energy: -1.364 local terms energy: -88.056033 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -10.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -235.229749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.229749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.229749 (E_RNA) where: Base-Base interactions energy: -141.513 where: short stacking energy: -65.462 Base-Backbone interact. energy: -1.052 local terms energy: -92.665008 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -10.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -240.296918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.296918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.296918 (E_RNA) where: Base-Base interactions energy: -146.571 where: short stacking energy: -58.321 Base-Backbone interact. energy: -0.305 local terms energy: -94.105217 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -9.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -221.614224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.614224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.614224 (E_RNA) where: Base-Base interactions energy: -136.833 where: short stacking energy: -52.256 Base-Backbone interact. energy: 0.493 local terms energy: -85.274780 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -175.165757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.165757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.165757 (E_RNA) where: Base-Base interactions energy: -106.434 where: short stacking energy: -59.457 Base-Backbone interact. energy: -0.247 local terms energy: -69.512077 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -8.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -111.416157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.416157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.416157 (E_RNA) where: Base-Base interactions energy: -39.730 where: short stacking energy: -37.583 Base-Backbone interact. energy: 5.769 local terms energy: -78.247733 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: 6.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -420.156726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.156726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.156726 (E_RNA) where: Base-Base interactions energy: -295.275 where: short stacking energy: -112.588 Base-Backbone interact. energy: 2.062 local terms energy: -127.169932 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -406.839273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.839273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.839273 (E_RNA) where: Base-Base interactions energy: -294.652 where: short stacking energy: -97.916 Base-Backbone interact. energy: -0.541 local terms energy: -111.646191 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -21.909 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: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -348.782559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.782559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.782559 (E_RNA) where: Base-Base interactions energy: -240.430 where: short stacking energy: -104.246 Base-Backbone interact. energy: -0.764 local terms energy: -107.587973 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -320.313544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.313544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.313544 (E_RNA) where: Base-Base interactions energy: -218.740 where: short stacking energy: -91.143 Base-Backbone interact. energy: -0.346 local terms energy: -101.764937 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -18.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -250.908327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.908327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.908327 (E_RNA) where: Base-Base interactions energy: -169.481 where: short stacking energy: -76.276 Base-Backbone interact. energy: 0.144 local terms energy: -82.764266 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -236.856014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.856014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.856014 (E_RNA) where: Base-Base interactions energy: -149.443 where: short stacking energy: -65.338 Base-Backbone interact. energy: -0.487 local terms energy: -86.926680 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -11.209 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: 474 Temperature: 1.200000 Total energy: -224.835657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.835657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.835657 (E_RNA) where: Base-Base interactions energy: -142.311 where: short stacking energy: -65.823 Base-Backbone interact. energy: 2.435 local terms energy: -84.959996 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -228.318285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.318285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.318285 (E_RNA) where: Base-Base interactions energy: -143.885 where: short stacking energy: -69.107 Base-Backbone interact. energy: -1.556 local terms energy: -83.986597 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -8.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -177.576363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.576363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.576363 (E_RNA) where: Base-Base interactions energy: -103.798 where: short stacking energy: -63.013 Base-Backbone interact. energy: -0.229 local terms energy: -73.549211 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -107.841505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.841505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.841505 (E_RNA) where: Base-Base interactions energy: -39.191 where: short stacking energy: -32.947 Base-Backbone interact. energy: -0.330 local terms energy: -69.135889 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -422.037937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.037937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.037937 (E_RNA) where: Base-Base interactions energy: -294.366 where: short stacking energy: -118.922 Base-Backbone interact. energy: -0.120 local terms energy: -128.325103 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -401.532486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.532486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.532486 (E_RNA) where: Base-Base interactions energy: -285.279 where: short stacking energy: -107.013 Base-Backbone interact. energy: -0.317 local terms energy: -116.826162 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -15.697 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: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -367.093853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.093853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.093853 (E_RNA) where: Base-Base interactions energy: -256.362 where: short stacking energy: -95.845 Base-Backbone interact. energy: -1.409 local terms energy: -109.323299 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -336.008121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.008121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.008121 (E_RNA) where: Base-Base interactions energy: -227.985 where: short stacking energy: -94.653 Base-Backbone interact. energy: -0.554 local terms energy: -107.469121 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -23.790 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: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -287.031572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.031572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.031572 (E_RNA) where: Base-Base interactions energy: -195.822 where: short stacking energy: -79.200 Base-Backbone interact. energy: -0.978 local terms energy: -90.231957 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -13.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -252.462873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.462873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.462873 (E_RNA) where: Base-Base interactions energy: -154.935 where: short stacking energy: -77.245 Base-Backbone interact. energy: -0.867 local terms energy: -96.660571 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -224.101987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.101987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.101987 (E_RNA) where: Base-Base interactions energy: -137.607 where: short stacking energy: -54.838 Base-Backbone interact. energy: 2.041 local terms energy: -89.835042 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -13.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -228.028744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.028744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.028744 (E_RNA) where: Base-Base interactions energy: -144.167 where: short stacking energy: -61.952 Base-Backbone interact. energy: -0.332 local terms energy: -84.004116 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -173.404208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.404208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.404208 (E_RNA) where: Base-Base interactions energy: -105.310 where: short stacking energy: -47.869 Base-Backbone interact. energy: -1.820 local terms energy: -67.014640 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -123.031302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.031302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.031302 (E_RNA) where: Base-Base interactions energy: -43.606 where: short stacking energy: -43.606 Base-Backbone interact. energy: 0.176 local terms energy: -82.425028 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -5.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.823 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -429.020566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.020566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.020566 (E_RNA) where: Base-Base interactions energy: -296.530 where: short stacking energy: -117.365 Base-Backbone interact. energy: -1.342 local terms energy: -131.406743 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -401.975094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.975094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975094 (E_RNA) where: Base-Base interactions energy: -275.669 where: short stacking energy: -103.857 Base-Backbone interact. energy: -0.167 local terms energy: -126.139193 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -342.435720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.435720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.435720 (E_RNA) where: Base-Base interactions energy: -235.460 where: short stacking energy: -96.943 Base-Backbone interact. energy: -0.554 local terms energy: -106.422177 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -18.323 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: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -344.223567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.223567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.223567 (E_RNA) where: Base-Base interactions energy: -242.269 where: short stacking energy: -105.818 Base-Backbone interact. energy: -0.771 local terms energy: -102.418180 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -255.548915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.548915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.548915 (E_RNA) where: Base-Base interactions energy: -155.900 where: short stacking energy: -77.136 Base-Backbone interact. energy: -0.091 local terms energy: -99.557826 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -8.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -245.952296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.952296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.952296 (E_RNA) where: Base-Base interactions energy: -157.572 where: short stacking energy: -60.851 Base-Backbone interact. energy: -0.941 local terms energy: -87.439292 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -226.568135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.568135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.568135 (E_RNA) where: Base-Base interactions energy: -141.023 where: short stacking energy: -59.209 Base-Backbone interact. energy: -1.120 local terms energy: -85.444475 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -220.442515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.442515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.442515 (E_RNA) where: Base-Base interactions energy: -146.790 where: short stacking energy: -59.063 Base-Backbone interact. energy: 0.218 local terms energy: -77.393007 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -3.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -173.123010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.123010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.123010 (E_RNA) where: Base-Base interactions energy: -88.917 where: short stacking energy: -48.020 Base-Backbone interact. energy: -0.281 local terms energy: -83.941077 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -112.329275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.329275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.329275 (E_RNA) where: Base-Base interactions energy: -36.861 where: short stacking energy: -34.235 Base-Backbone interact. energy: 0.235 local terms energy: -75.702788 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: 5.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -422.280354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.280354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.280354 (E_RNA) where: Base-Base interactions energy: -302.590 where: short stacking energy: -119.571 Base-Backbone interact. energy: -0.477 local terms energy: -119.212672 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -409.284280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.284280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.284280 (E_RNA) where: Base-Base interactions energy: -295.424 where: short stacking energy: -111.588 Base-Backbone interact. energy: -0.399 local terms energy: -113.461591 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -339.677774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.677774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.677774 (E_RNA) where: Base-Base interactions energy: -232.336 where: short stacking energy: -90.455 Base-Backbone interact. energy: -1.886 local terms energy: -105.456050 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -17.666 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: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -362.588985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.588985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.588985 (E_RNA) where: Base-Base interactions energy: -246.128 where: short stacking energy: -94.080 Base-Backbone interact. energy: -0.397 local terms energy: -116.063991 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -265.961090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.961090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.961090 (E_RNA) where: Base-Base interactions energy: -167.995 where: short stacking energy: -79.782 Base-Backbone interact. energy: 0.529 local terms energy: -98.495256 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -237.363838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.363838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.363838 (E_RNA) where: Base-Base interactions energy: -151.634 where: short stacking energy: -77.024 Base-Backbone interact. energy: -0.269 local terms energy: -85.824354 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -12.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -244.235229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.235229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.235229 (E_RNA) where: Base-Base interactions energy: -161.718 where: short stacking energy: -64.031 Base-Backbone interact. energy: -0.997 local terms energy: -81.769026 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -205.590036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.590036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.590036 (E_RNA) where: Base-Base interactions energy: -131.505 where: short stacking energy: -59.819 Base-Backbone interact. energy: -0.397 local terms energy: -74.704323 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -179.510851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.510851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.510851 (E_RNA) where: Base-Base interactions energy: -99.032 where: short stacking energy: -57.190 Base-Backbone interact. energy: 1.240 local terms energy: -81.718890 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -111.482037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.482037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.482037 (E_RNA) where: Base-Base interactions energy: -48.916 where: short stacking energy: -29.796 Base-Backbone interact. energy: -0.902 local terms energy: -61.664035 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: 5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -419.606623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.606623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.606623 (E_RNA) where: Base-Base interactions energy: -285.834 where: short stacking energy: -110.935 Base-Backbone interact. energy: -1.148 local terms energy: -132.624776 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -406.995393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.995393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.995393 (E_RNA) where: Base-Base interactions energy: -292.323 where: short stacking energy: -105.007 Base-Backbone interact. energy: -0.482 local terms energy: -114.190292 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -26.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -367.415085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.415085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.415085 (E_RNA) where: Base-Base interactions energy: -259.994 where: short stacking energy: -98.538 Base-Backbone interact. energy: -1.146 local terms energy: -106.275071 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -325.898413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.898413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.898413 (E_RNA) where: Base-Base interactions energy: -230.339 where: short stacking energy: -85.032 Base-Backbone interact. energy: -0.959 local terms energy: -94.600462 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -14.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -240.752565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.752565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.752565 (E_RNA) where: Base-Base interactions energy: -147.404 where: short stacking energy: -71.885 Base-Backbone interact. energy: -0.516 local terms energy: -92.832500 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -10.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -254.427380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.427380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.427380 (E_RNA) where: Base-Base interactions energy: -154.874 where: short stacking energy: -63.322 Base-Backbone interact. energy: 0.438 local terms energy: -99.991903 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -251.881919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.881919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.881919 (E_RNA) where: Base-Base interactions energy: -169.692 where: short stacking energy: -78.723 Base-Backbone interact. energy: 1.122 local terms energy: -83.944681 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -223.361451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.361451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.361451 (E_RNA) where: Base-Base interactions energy: -131.242 where: short stacking energy: -59.308 Base-Backbone interact. energy: 0.541 local terms energy: -92.659944 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -8.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -193.717959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.717959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.717959 (E_RNA) where: Base-Base interactions energy: -103.754 where: short stacking energy: -57.326 Base-Backbone interact. energy: -0.841 local terms energy: -89.123811 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -13.541 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: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -108.307701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.307701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.307701 (E_RNA) where: Base-Base interactions energy: -43.902 where: short stacking energy: -36.952 Base-Backbone interact. energy: -0.412 local terms energy: -65.111605 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -12.206 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: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -425.522739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.522739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.522739 (E_RNA) where: Base-Base interactions energy: -292.017 where: short stacking energy: -104.708 Base-Backbone interact. energy: -0.200 local terms energy: -133.305677 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -30.774 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: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -401.988535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.988535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.988535 (E_RNA) where: Base-Base interactions energy: -292.138 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.729 local terms energy: -109.122423 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -31.859 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: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -377.364073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.364073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.364073 (E_RNA) where: Base-Base interactions energy: -256.945 where: short stacking energy: -104.683 Base-Backbone interact. energy: -1.040 local terms energy: -119.379243 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -274.457564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.457564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.457564 (E_RNA) where: Base-Base interactions energy: -168.442 where: short stacking energy: -88.439 Base-Backbone interact. energy: -1.181 local terms energy: -105.160964 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -335.429401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.429401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.429401 (E_RNA) where: Base-Base interactions energy: -222.766 where: short stacking energy: -94.318 Base-Backbone interact. energy: -0.455 local terms energy: -112.208504 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -241.205824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.205824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.205824 (E_RNA) where: Base-Base interactions energy: -146.627 where: short stacking energy: -70.943 Base-Backbone interact. energy: 0.123 local terms energy: -94.701559 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -6.646 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: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -247.266872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.266872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.266872 (E_RNA) where: Base-Base interactions energy: -152.935 where: short stacking energy: -57.627 Base-Backbone interact. energy: -0.484 local terms energy: -94.448452 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -11.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -189.196709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.196709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.196709 (E_RNA) where: Base-Base interactions energy: -115.789 where: short stacking energy: -59.102 Base-Backbone interact. energy: -0.153 local terms energy: -73.254569 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -215.609940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.609940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.609940 (E_RNA) where: Base-Base interactions energy: -127.696 where: short stacking energy: -53.651 Base-Backbone interact. energy: 0.639 local terms energy: -88.552526 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -106.788372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.788372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.788372 (E_RNA) where: Base-Base interactions energy: -38.312 where: short stacking energy: -34.005 Base-Backbone interact. energy: 0.223 local terms energy: -68.698649 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -421.919620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.919620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.919620 (E_RNA) where: Base-Base interactions energy: -292.441 where: short stacking energy: -113.268 Base-Backbone interact. energy: -0.121 local terms energy: -129.357680 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -404.882506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.882506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.882506 (E_RNA) where: Base-Base interactions energy: -289.031 where: short stacking energy: -113.519 Base-Backbone interact. energy: -0.184 local terms energy: -115.666902 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -352.417712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.417712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.417712 (E_RNA) where: Base-Base interactions energy: -235.177 where: short stacking energy: -97.969 Base-Backbone interact. energy: -2.430 local terms energy: -114.811300 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -264.582600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.582600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.582600 (E_RNA) where: Base-Base interactions energy: -153.382 where: short stacking energy: -75.771 Base-Backbone interact. energy: -0.364 local terms energy: -110.836659 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -13.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -305.505700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.505700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.505700 (E_RNA) where: Base-Base interactions energy: -204.174 where: short stacking energy: -84.230 Base-Backbone interact. energy: 1.687 local terms energy: -103.963511 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -14.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -250.782776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.782776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.782776 (E_RNA) where: Base-Base interactions energy: -165.532 where: short stacking energy: -80.755 Base-Backbone interact. energy: -0.866 local terms energy: -85.162749 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -215.156584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.156584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.156584 (E_RNA) where: Base-Base interactions energy: -119.732 where: short stacking energy: -63.381 Base-Backbone interact. energy: -0.236 local terms energy: -95.188155 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -241.614722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.614722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.614722 (E_RNA) where: Base-Base interactions energy: -158.669 where: short stacking energy: -66.874 Base-Backbone interact. energy: -0.262 local terms energy: -82.684257 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -11.937 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: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -230.425130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.425130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.425130 (E_RNA) where: Base-Base interactions energy: -150.808 where: short stacking energy: -69.929 Base-Backbone interact. energy: -1.892 local terms energy: -77.724750 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -119.140898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.140898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.140898 (E_RNA) where: Base-Base interactions energy: -48.694 where: short stacking energy: -38.052 Base-Backbone interact. energy: -0.284 local terms energy: -70.163067 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -420.224715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.224715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.224715 (E_RNA) where: Base-Base interactions energy: -298.094 where: short stacking energy: -105.877 Base-Backbone interact. energy: -0.473 local terms energy: -121.657418 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -414.858602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.858602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.858602 (E_RNA) where: Base-Base interactions energy: -286.164 where: short stacking energy: -112.621 Base-Backbone interact. energy: -0.747 local terms energy: -127.947951 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -363.966012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.966012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.966012 (E_RNA) where: Base-Base interactions energy: -255.681 where: short stacking energy: -105.320 Base-Backbone interact. energy: 0.115 local terms energy: -108.399590 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -313.956498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.956498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.956498 (E_RNA) where: Base-Base interactions energy: -213.575 where: short stacking energy: -88.179 Base-Backbone interact. energy: 0.601 local terms energy: -100.982315 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -13.857 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: 481 Temperature: 1.100000 Total energy: -246.935674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.935674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.935674 (E_RNA) where: Base-Base interactions energy: -154.236 where: short stacking energy: -92.935 Base-Backbone interact. energy: -0.826 local terms energy: -91.873056 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -247.653857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.653857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.653857 (E_RNA) where: Base-Base interactions energy: -157.610 where: short stacking energy: -75.995 Base-Backbone interact. energy: -0.592 local terms energy: -89.451594 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -207.237939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.237939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.237939 (E_RNA) where: Base-Base interactions energy: -104.520 where: short stacking energy: -53.937 Base-Backbone interact. energy: -0.847 local terms energy: -101.871098 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -224.073400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.073400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.073400 (E_RNA) where: Base-Base interactions energy: -144.241 where: short stacking energy: -64.794 Base-Backbone interact. energy: -0.271 local terms energy: -79.561675 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -4.054 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: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -226.361675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.361675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.361675 (E_RNA) where: Base-Base interactions energy: -148.162 where: short stacking energy: -72.238 Base-Backbone interact. energy: -2.108 local terms energy: -76.091391 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -8.733 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: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -116.736265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.736265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.736265 (E_RNA) where: Base-Base interactions energy: -38.512 where: short stacking energy: -35.677 Base-Backbone interact. energy: -0.421 local terms energy: -77.949446 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -411.616186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.616186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.616186 (E_RNA) where: Base-Base interactions energy: -286.324 where: short stacking energy: -113.933 Base-Backbone interact. energy: -0.486 local terms energy: -124.993798 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -421.441156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.441156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.441156 (E_RNA) where: Base-Base interactions energy: -292.941 where: short stacking energy: -118.406 Base-Backbone interact. energy: -0.149 local terms energy: -128.352007 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -374.412953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.412953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.412953 (E_RNA) where: Base-Base interactions energy: -256.864 where: short stacking energy: -113.289 Base-Backbone interact. energy: -0.924 local terms energy: -116.624839 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -344.692779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.692779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.692779 (E_RNA) where: Base-Base interactions energy: -237.877 where: short stacking energy: -87.311 Base-Backbone interact. energy: -0.946 local terms energy: -107.410362 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -252.416572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.416572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.416572 (E_RNA) where: Base-Base interactions energy: -160.203 where: short stacking energy: -71.141 Base-Backbone interact. energy: -0.393 local terms energy: -91.820727 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -8.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -242.643273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.643273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.643273 (E_RNA) where: Base-Base interactions energy: -150.874 where: short stacking energy: -66.400 Base-Backbone interact. energy: 0.525 local terms energy: -92.293532 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -12.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -231.107719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.107719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.107719 (E_RNA) where: Base-Base interactions energy: -139.800 where: short stacking energy: -64.495 Base-Backbone interact. energy: -0.198 local terms energy: -91.109489 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -189.539226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.539226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.539226 (E_RNA) where: Base-Base interactions energy: -124.538 where: short stacking energy: -60.262 Base-Backbone interact. energy: -0.146 local terms energy: -64.854923 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -5.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -123.442895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.442895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.442895 (E_RNA) where: Base-Base interactions energy: -56.370 where: short stacking energy: -21.223 Base-Backbone interact. energy: 1.495 local terms energy: -68.567915 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -12.411 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: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -165.796210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.796210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.796210 (E_RNA) where: Base-Base interactions energy: -101.319 where: short stacking energy: -40.851 Base-Backbone interact. energy: -1.582 local terms energy: -63.635283 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: 3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -404.178965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.178965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.178965 (E_RNA) where: Base-Base interactions energy: -282.882 where: short stacking energy: -104.180 Base-Backbone interact. energy: -0.671 local terms energy: -120.625422 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -412.667943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.667943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.667943 (E_RNA) where: Base-Base interactions energy: -285.007 where: short stacking energy: -117.662 Base-Backbone interact. energy: -0.172 local terms energy: -127.489279 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -349.218072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.218072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.218072 (E_RNA) where: Base-Base interactions energy: -245.201 where: short stacking energy: -102.937 Base-Backbone interact. energy: 1.269 local terms energy: -105.286725 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -359.362756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.362756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.362756 (E_RNA) where: Base-Base interactions energy: -251.709 where: short stacking energy: -105.737 Base-Backbone interact. energy: -1.364 local terms energy: -107.883419 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -250.260862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.260862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.260862 (E_RNA) where: Base-Base interactions energy: -153.514 where: short stacking energy: -77.416 Base-Backbone interact. energy: -0.213 local terms energy: -96.534519 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -14.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -239.077821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.077821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.077821 (E_RNA) where: Base-Base interactions energy: -142.832 where: short stacking energy: -67.861 Base-Backbone interact. energy: -0.148 local terms energy: -96.097827 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -230.605201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.605201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.605201 (E_RNA) where: Base-Base interactions energy: -157.554 where: short stacking energy: -68.307 Base-Backbone interact. energy: -0.632 local terms energy: -74.432808 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -9.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -218.651465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.651465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.651465 (E_RNA) where: Base-Base interactions energy: -136.181 where: short stacking energy: -65.116 Base-Backbone interact. energy: -0.901 local terms energy: -81.994185 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -134.861079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.861079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.861079 (E_RNA) where: Base-Base interactions energy: -54.194 where: short stacking energy: -33.005 Base-Backbone interact. energy: 0.478 local terms energy: -81.145310 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -1.841 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: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -149.202659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.202659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.202659 (E_RNA) where: Base-Base interactions energy: -79.080 where: short stacking energy: -36.160 Base-Backbone interact. energy: -0.218 local terms energy: -69.904084 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -17.743 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: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -410.217387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.217387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.217387 (E_RNA) where: Base-Base interactions energy: -293.786 where: short stacking energy: -104.494 Base-Backbone interact. energy: -0.240 local terms energy: -116.191338 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -418.302617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.302617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.302617 (E_RNA) where: Base-Base interactions energy: -293.218 where: short stacking energy: -109.941 Base-Backbone interact. energy: -0.676 local terms energy: -124.408164 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -348.213051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.213051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.213051 (E_RNA) where: Base-Base interactions energy: -235.869 where: short stacking energy: -108.895 Base-Backbone interact. energy: -0.495 local terms energy: -111.849196 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -23.636 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: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -339.427615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.427615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.427615 (E_RNA) where: Base-Base interactions energy: -237.902 where: short stacking energy: -94.779 Base-Backbone interact. energy: -1.280 local terms energy: -100.245339 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -20.786 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: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -249.900753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.900753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.900753 (E_RNA) where: Base-Base interactions energy: -142.240 where: short stacking energy: -68.266 Base-Backbone interact. energy: -0.315 local terms energy: -107.345783 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -11.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -245.391363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.391363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.391363 (E_RNA) where: Base-Base interactions energy: -153.055 where: short stacking energy: -69.978 Base-Backbone interact. energy: -0.070 local terms energy: -92.266755 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -14.569 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: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -240.714803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.714803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.714803 (E_RNA) where: Base-Base interactions energy: -166.251 where: short stacking energy: -72.391 Base-Backbone interact. energy: -0.363 local terms energy: -75.472306 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -6.910 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: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -199.069339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.069339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.069339 (E_RNA) where: Base-Base interactions energy: -113.405 where: short stacking energy: -66.007 Base-Backbone interact. energy: -0.429 local terms energy: -85.235563 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -9.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -180.188655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.188655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.188655 (E_RNA) where: Base-Base interactions energy: -100.487 where: short stacking energy: -44.864 Base-Backbone interact. energy: -0.069 local terms energy: -79.632649 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -111.944079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.944079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.944079 (E_RNA) where: Base-Base interactions energy: -40.660 where: short stacking energy: -29.310 Base-Backbone interact. energy: -1.370 local terms energy: -69.914211 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: 5.848 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: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -417.085307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.085307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.085307 (E_RNA) where: Base-Base interactions energy: -294.061 where: short stacking energy: -114.300 Base-Backbone interact. energy: -0.262 local terms energy: -122.762432 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -401.440417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.440417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.440417 (E_RNA) where: Base-Base interactions energy: -285.893 where: short stacking energy: -101.460 Base-Backbone interact. energy: -0.536 local terms energy: -115.011173 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -353.157875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.157875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.157875 (E_RNA) where: Base-Base interactions energy: -241.515 where: short stacking energy: -109.651 Base-Backbone interact. energy: -1.222 local terms energy: -110.421334 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -338.196929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.196929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.196929 (E_RNA) where: Base-Base interactions energy: -229.469 where: short stacking energy: -94.134 Base-Backbone interact. energy: 0.342 local terms energy: -109.069276 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -275.497515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.497515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.497515 (E_RNA) where: Base-Base interactions energy: -170.461 where: short stacking energy: -80.106 Base-Backbone interact. energy: -0.150 local terms energy: -104.886995 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -265.912145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.912145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.912145 (E_RNA) where: Base-Base interactions energy: -169.111 where: short stacking energy: -79.515 Base-Backbone interact. energy: -0.977 local terms energy: -95.824552 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -229.632173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.632173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.632173 (E_RNA) where: Base-Base interactions energy: -134.883 where: short stacking energy: -72.544 Base-Backbone interact. energy: -0.658 local terms energy: -96.189144 where: bonds (distance) C4'-P energy: -11.165 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -200.396749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.396749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.396749 (E_RNA) where: Base-Base interactions energy: -112.260 where: short stacking energy: -57.164 Base-Backbone interact. energy: -0.297 local terms energy: -87.839849 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -197.084937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.084937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.084937 (E_RNA) where: Base-Base interactions energy: -121.640 where: short stacking energy: -63.070 Base-Backbone interact. energy: -1.872 local terms energy: -73.572771 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -114.181884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.181884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.181884 (E_RNA) where: Base-Base interactions energy: -32.421 where: short stacking energy: -28.710 Base-Backbone interact. energy: -0.650 local terms energy: -82.715777 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: 2.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -407.935711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.935711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.935711 (E_RNA) where: Base-Base interactions energy: -282.217 where: short stacking energy: -104.033 Base-Backbone interact. energy: -0.362 local terms energy: -125.475381 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -20.840 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: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -410.899298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.899298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.899298 (E_RNA) where: Base-Base interactions energy: -293.117 where: short stacking energy: -107.390 Base-Backbone interact. energy: -0.358 local terms energy: -117.428900 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -351.290313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.290313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.290313 (E_RNA) where: Base-Base interactions energy: -253.019 where: short stacking energy: -92.837 Base-Backbone interact. energy: -0.705 local terms energy: -98.940556 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -336.318849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.318849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.318849 (E_RNA) where: Base-Base interactions energy: -226.863 where: short stacking energy: -95.503 Base-Backbone interact. energy: -0.210 local terms energy: -109.245986 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -25.815 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: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -250.553233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.553233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.553233 (E_RNA) where: Base-Base interactions energy: -154.031 where: short stacking energy: -77.306 Base-Backbone interact. energy: -0.115 local terms energy: -96.407216 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -12.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -237.072368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.072368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.072368 (E_RNA) where: Base-Base interactions energy: -136.097 where: short stacking energy: -67.602 Base-Backbone interact. energy: 0.419 local terms energy: -101.394387 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -11.512 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: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -209.245884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.245884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.245884 (E_RNA) where: Base-Base interactions energy: -130.951 where: short stacking energy: -66.682 Base-Backbone interact. energy: -0.264 local terms energy: -78.252962 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -232.238059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.238059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.238059 (E_RNA) where: Base-Base interactions energy: -152.220 where: short stacking energy: -69.997 Base-Backbone interact. energy: -0.788 local terms energy: -79.229636 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -193.710268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.710268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.710268 (E_RNA) where: Base-Base interactions energy: -104.129 where: short stacking energy: -43.510 Base-Backbone interact. energy: -0.441 local terms energy: -89.140031 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -114.752650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.752650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.752650 (E_RNA) where: Base-Base interactions energy: -39.956 where: short stacking energy: -25.618 Base-Backbone interact. energy: -0.435 local terms energy: -74.361627 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: 0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -418.922625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.922625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.922625 (E_RNA) where: Base-Base interactions energy: -300.626 where: short stacking energy: -110.864 Base-Backbone interact. energy: -0.155 local terms energy: -118.141243 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -416.886462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.886462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.886462 (E_RNA) where: Base-Base interactions energy: -292.887 where: short stacking energy: -122.039 Base-Backbone interact. energy: -0.396 local terms energy: -123.604073 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -35.674 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: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -349.815304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.815304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.815304 (E_RNA) where: Base-Base interactions energy: -235.913 where: short stacking energy: -106.506 Base-Backbone interact. energy: -1.553 local terms energy: -112.348701 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -329.499631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.499631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.499631 (E_RNA) where: Base-Base interactions energy: -236.050 where: short stacking energy: -98.128 Base-Backbone interact. energy: 0.991 local terms energy: -94.440877 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -20.544 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: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -262.330704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.330704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.330704 (E_RNA) where: Base-Base interactions energy: -159.500 where: short stacking energy: -87.255 Base-Backbone interact. energy: -0.108 local terms energy: -102.795577 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -270.422544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.422544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.422544 (E_RNA) where: Base-Base interactions energy: -165.412 where: short stacking energy: -77.781 Base-Backbone interact. energy: 0.064 local terms energy: -105.074579 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -201.377569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.377569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.377569 (E_RNA) where: Base-Base interactions energy: -107.966 where: short stacking energy: -62.837 Base-Backbone interact. energy: 0.091 local terms energy: -96.490417 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.987 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -212.166851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.166851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.166851 (E_RNA) where: Base-Base interactions energy: -125.568 where: short stacking energy: -66.832 Base-Backbone interact. energy: -0.046 local terms energy: -86.553073 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -16.225 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: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -228.051319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.051319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.051319 (E_RNA) where: Base-Base interactions energy: -148.540 where: short stacking energy: -70.855 Base-Backbone interact. energy: 0.755 local terms energy: -81.976354 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -6.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -98.537517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.537517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.537517 (E_RNA) where: Base-Base interactions energy: -39.970 where: short stacking energy: -39.001 Base-Backbone interact. energy: 0.146 local terms energy: -61.286584 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -10.647 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: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -418.487016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.487016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.487016 (E_RNA) where: Base-Base interactions energy: -297.976 where: short stacking energy: -117.658 Base-Backbone interact. energy: -0.114 local terms energy: -120.438550 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -404.349131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.349131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.349131 (E_RNA) where: Base-Base interactions energy: -286.528 where: short stacking energy: -106.683 Base-Backbone interact. energy: -0.194 local terms energy: -117.627050 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -345.159462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.159462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.159462 (E_RNA) where: Base-Base interactions energy: -238.596 where: short stacking energy: -86.824 Base-Backbone interact. energy: -2.068 local terms energy: -104.495362 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -10.026 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: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -339.801483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.801483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.801483 (E_RNA) where: Base-Base interactions energy: -240.957 where: short stacking energy: -90.853 Base-Backbone interact. energy: 2.895 local terms energy: -101.739046 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -18.512 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: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -274.570284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.570284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.570284 (E_RNA) where: Base-Base interactions energy: -165.115 where: short stacking energy: -82.743 Base-Backbone interact. energy: -0.512 local terms energy: -108.943281 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -17.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -250.924119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.924119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.924119 (E_RNA) where: Base-Base interactions energy: -156.034 where: short stacking energy: -72.793 Base-Backbone interact. energy: -0.036 local terms energy: -94.854486 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -14.719 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: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -212.981533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.981533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.981533 (E_RNA) where: Base-Base interactions energy: -115.544 where: short stacking energy: -74.156 Base-Backbone interact. energy: -0.164 local terms energy: -97.915356 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -224.503524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.503524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.503524 (E_RNA) where: Base-Base interactions energy: -138.269 where: short stacking energy: -53.580 Base-Backbone interact. energy: -0.548 local terms energy: -85.685771 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -7.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -106.292646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.292646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.292646 (E_RNA) where: Base-Base interactions energy: -32.248 where: short stacking energy: -27.591 Base-Backbone interact. energy: -0.568 local terms energy: -73.476257 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -165.389459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.389459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.389459 (E_RNA) where: Base-Base interactions energy: -105.487 where: short stacking energy: -51.395 Base-Backbone interact. energy: 1.494 local terms energy: -63.599272 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -1.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -414.618732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.618732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.618732 (E_RNA) where: Base-Base interactions energy: -287.916 where: short stacking energy: -114.555 Base-Backbone interact. energy: -0.467 local terms energy: -126.235819 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -406.084541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.084541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.084541 (E_RNA) where: Base-Base interactions energy: -282.800 where: short stacking energy: -110.263 Base-Backbone interact. energy: -0.048 local terms energy: -123.895609 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -351.770885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.770885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.770885 (E_RNA) where: Base-Base interactions energy: -248.764 where: short stacking energy: -103.670 Base-Backbone interact. energy: -0.428 local terms energy: -102.579320 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -17.216 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: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -325.854261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.854261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.854261 (E_RNA) where: Base-Base interactions energy: -221.690 where: short stacking energy: -83.096 Base-Backbone interact. energy: -0.038 local terms energy: -104.125487 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -14.945 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: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -260.361794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.361794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.361794 (E_RNA) where: Base-Base interactions energy: -171.705 where: short stacking energy: -71.753 Base-Backbone interact. energy: 0.577 local terms energy: -90.262635 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -11.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -271.993774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.993774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.993774 (E_RNA) where: Base-Base interactions energy: -181.532 where: short stacking energy: -75.732 Base-Backbone interact. energy: -0.709 local terms energy: -89.840870 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -13.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -197.572763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.572763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.572763 (E_RNA) where: Base-Base interactions energy: -113.892 where: short stacking energy: -64.877 Base-Backbone interact. energy: -0.593 local terms energy: -88.173103 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -15.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -151.703561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.703561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.703561 (E_RNA) where: Base-Base interactions energy: -67.703 where: short stacking energy: -61.094 Base-Backbone interact. energy: -0.220 local terms energy: -83.780301 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -6.310 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: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -182.035595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.035595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.035595 (E_RNA) where: Base-Base interactions energy: -105.680 where: short stacking energy: -55.937 Base-Backbone interact. energy: -0.892 local terms energy: -75.661280 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -197.848228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.848228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.848228 (E_RNA) where: Base-Base interactions energy: -106.463 where: short stacking energy: -40.043 Base-Backbone interact. energy: 1.206 local terms energy: -93.290430 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -415.189274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.189274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.189274 (E_RNA) where: Base-Base interactions energy: -297.454 where: short stacking energy: -112.605 Base-Backbone interact. energy: -1.631 local terms energy: -116.350358 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -402.716887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.716887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.716887 (E_RNA) where: Base-Base interactions energy: -276.262 where: short stacking energy: -112.675 Base-Backbone interact. energy: -0.574 local terms energy: -126.298743 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -338.450463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.450463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.450463 (E_RNA) where: Base-Base interactions energy: -230.268 where: short stacking energy: -98.378 Base-Backbone interact. energy: -2.172 local terms energy: -106.009773 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -19.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -327.938973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.938973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.938973 (E_RNA) where: Base-Base interactions energy: -224.476 where: short stacking energy: -80.823 Base-Backbone interact. energy: -1.027 local terms energy: -102.435691 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -267.232353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.232353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.232353 (E_RNA) where: Base-Base interactions energy: -168.416 where: short stacking energy: -77.477 Base-Backbone interact. energy: -0.119 local terms energy: -98.697763 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -17.519 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: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -241.790627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.790627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.790627 (E_RNA) where: Base-Base interactions energy: -153.643 where: short stacking energy: -52.834 Base-Backbone interact. energy: -1.432 local terms energy: -86.716067 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -10.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -198.755807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.755807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.755807 (E_RNA) where: Base-Base interactions energy: -112.079 where: short stacking energy: -62.585 Base-Backbone interact. energy: 0.487 local terms energy: -87.637495 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -127.385195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.385195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.385195 (E_RNA) where: Base-Base interactions energy: -61.522 where: short stacking energy: -57.476 Base-Backbone interact. energy: -0.191 local terms energy: -66.107741 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -205.851561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.851561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.851561 (E_RNA) where: Base-Base interactions energy: -120.887 where: short stacking energy: -62.118 Base-Backbone interact. energy: -0.085 local terms energy: -85.298065 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -171.396069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.396069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.396069 (E_RNA) where: Base-Base interactions energy: -106.476 where: short stacking energy: -49.850 Base-Backbone interact. energy: -0.715 local terms energy: -64.205127 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -408.414790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.414790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.414790 (E_RNA) where: Base-Base interactions energy: -286.272 where: short stacking energy: -107.552 Base-Backbone interact. energy: -0.360 local terms energy: -124.770641 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.988 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -415.958699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.958699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.958699 (E_RNA) where: Base-Base interactions energy: -297.777 where: short stacking energy: -111.308 Base-Backbone interact. energy: -0.920 local terms energy: -117.261585 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -357.153693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.153693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.153693 (E_RNA) where: Base-Base interactions energy: -246.239 where: short stacking energy: -102.774 Base-Backbone interact. energy: 0.846 local terms energy: -111.760855 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -27.940 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: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -322.742233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.742233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.742233 (E_RNA) where: Base-Base interactions energy: -228.158 where: short stacking energy: -81.226 Base-Backbone interact. energy: -1.069 local terms energy: -93.515029 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -6.015 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: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -256.379714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.379714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.379714 (E_RNA) where: Base-Base interactions energy: -157.878 where: short stacking energy: -88.367 Base-Backbone interact. energy: -0.023 local terms energy: -103.603683 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -17.478 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: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -259.172350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.172350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.172350 (E_RNA) where: Base-Base interactions energy: -163.355 where: short stacking energy: -71.483 Base-Backbone interact. energy: -0.329 local terms energy: -96.503257 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -188.008829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.008829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.008829 (E_RNA) where: Base-Base interactions energy: -100.242 where: short stacking energy: -51.129 Base-Backbone interact. energy: 0.748 local terms energy: -88.514535 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -215.941457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.941457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.941457 (E_RNA) where: Base-Base interactions energy: -134.886 where: short stacking energy: -63.083 Base-Backbone interact. energy: -0.606 local terms energy: -81.960000 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -4.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -112.965584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.965584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.965584 (E_RNA) where: Base-Base interactions energy: -37.598 where: short stacking energy: -31.318 Base-Backbone interact. energy: -0.410 local terms energy: -74.957578 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: 0.302 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: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -186.442219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.442219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.442219 (E_RNA) where: Base-Base interactions energy: -109.676 where: short stacking energy: -57.733 Base-Backbone interact. energy: -0.323 local terms energy: -76.513799 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -417.198243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.198243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.198243 (E_RNA) where: Base-Base interactions energy: -298.026 where: short stacking energy: -108.115 Base-Backbone interact. energy: 0.783 local terms energy: -119.954479 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -392.011300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.011300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.011300 (E_RNA) where: Base-Base interactions energy: -283.752 where: short stacking energy: -103.017 Base-Backbone interact. energy: -1.118 local terms energy: -107.141736 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -30.307 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: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -358.767469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.767469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.767469 (E_RNA) where: Base-Base interactions energy: -235.360 where: short stacking energy: -101.156 Base-Backbone interact. energy: -0.915 local terms energy: -122.492906 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -27.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -324.933607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.933607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.933607 (E_RNA) where: Base-Base interactions energy: -224.599 where: short stacking energy: -92.397 Base-Backbone interact. energy: -1.977 local terms energy: -98.357056 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -14.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -242.626291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.626291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.626291 (E_RNA) where: Base-Base interactions energy: -166.278 where: short stacking energy: -77.036 Base-Backbone interact. energy: -0.589 local terms energy: -75.758950 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -245.566182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.566182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.566182 (E_RNA) where: Base-Base interactions energy: -144.768 where: short stacking energy: -77.704 Base-Backbone interact. energy: -0.624 local terms energy: -100.837542 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -236.607923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.607923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.607923 (E_RNA) where: Base-Base interactions energy: -133.096 where: short stacking energy: -69.217 Base-Backbone interact. energy: -0.138 local terms energy: -103.432692 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -195.723371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.723371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.723371 (E_RNA) where: Base-Base interactions energy: -95.515 where: short stacking energy: -56.307 Base-Backbone interact. energy: -0.678 local terms energy: -99.531190 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -11.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -187.671245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.671245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.671245 (E_RNA) where: Base-Base interactions energy: -103.308 where: short stacking energy: -55.168 Base-Backbone interact. energy: -0.418 local terms energy: -83.945306 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -116.091820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.091820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.091820 (E_RNA) where: Base-Base interactions energy: -54.193 where: short stacking energy: -36.848 Base-Backbone interact. energy: 0.081 local terms energy: -61.979600 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -8.063 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: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -423.276441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.276441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.276441 (E_RNA) where: Base-Base interactions energy: -284.312 where: short stacking energy: -117.020 Base-Backbone interact. energy: -0.777 local terms energy: -138.187066 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -352.487620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.487620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.487620 (E_RNA) where: Base-Base interactions energy: -250.347 where: short stacking energy: -96.880 Base-Backbone interact. energy: -0.286 local terms energy: -101.854639 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -12.929 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: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -388.038104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.038104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.038104 (E_RNA) where: Base-Base interactions energy: -269.230 where: short stacking energy: -105.774 Base-Backbone interact. energy: -0.359 local terms energy: -118.542002 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -322.751558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.751558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.751558 (E_RNA) where: Base-Base interactions energy: -224.203 where: short stacking energy: -90.250 Base-Backbone interact. energy: -0.518 local terms energy: -98.031313 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -16.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -250.245828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.245828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.245828 (E_RNA) where: Base-Base interactions energy: -160.111 where: short stacking energy: -76.983 Base-Backbone interact. energy: -0.316 local terms energy: -89.819291 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -11.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -241.687308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.687308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.687308 (E_RNA) where: Base-Base interactions energy: -144.182 where: short stacking energy: -74.246 Base-Backbone interact. energy: -0.259 local terms energy: -97.283423 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -18.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -238.309711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.309711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.309711 (E_RNA) where: Base-Base interactions energy: -164.575 where: short stacking energy: -66.062 Base-Backbone interact. energy: -0.463 local terms energy: -73.271419 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -1.487 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: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -184.287788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.287788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.287788 (E_RNA) where: Base-Base interactions energy: -102.948 where: short stacking energy: -53.848 Base-Backbone interact. energy: -0.586 local terms energy: -80.754429 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -0.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -188.912637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.912637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.912637 (E_RNA) where: Base-Base interactions energy: -107.650 where: short stacking energy: -58.732 Base-Backbone interact. energy: 1.646 local terms energy: -82.908253 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -104.969319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.969319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.969319 (E_RNA) where: Base-Base interactions energy: -30.725 where: short stacking energy: -27.614 Base-Backbone interact. energy: -0.717 local terms energy: -73.527222 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -416.931951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.931951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.931951 (E_RNA) where: Base-Base interactions energy: -290.916 where: short stacking energy: -115.327 Base-Backbone interact. energy: -0.699 local terms energy: -125.317138 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -361.357592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.357592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.357592 (E_RNA) where: Base-Base interactions energy: -248.793 where: short stacking energy: -100.253 Base-Backbone interact. energy: 3.224 local terms energy: -115.788213 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -27.922 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: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -396.670618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.670618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.670618 (E_RNA) where: Base-Base interactions energy: -283.249 where: short stacking energy: -97.273 Base-Backbone interact. energy: 0.130 local terms energy: -113.552539 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -318.242421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.242421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.242421 (E_RNA) where: Base-Base interactions energy: -208.574 where: short stacking energy: -85.877 Base-Backbone interact. energy: -0.981 local terms energy: -108.687348 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -20.336 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: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -234.384999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.384999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.384999 (E_RNA) where: Base-Base interactions energy: -136.004 where: short stacking energy: -67.558 Base-Backbone interact. energy: -1.425 local terms energy: -98.027167 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -9.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -239.306786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.306786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.306786 (E_RNA) where: Base-Base interactions energy: -147.973 where: short stacking energy: -69.568 Base-Backbone interact. energy: 0.529 local terms energy: -91.863031 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -9.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -244.135170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.135170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.135170 (E_RNA) where: Base-Base interactions energy: -149.343 where: short stacking energy: -69.727 Base-Backbone interact. energy: -0.208 local terms energy: -96.601440 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -10.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -186.170847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.170847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.170847 (E_RNA) where: Base-Base interactions energy: -108.533 where: short stacking energy: -51.424 Base-Backbone interact. energy: -0.917 local terms energy: -77.410331 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -6.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -199.070266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.070266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.070266 (E_RNA) where: Base-Base interactions energy: -103.234 where: short stacking energy: -56.156 Base-Backbone interact. energy: -0.816 local terms energy: -95.020781 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -6.222 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: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -128.591761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.591761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.591761 (E_RNA) where: Base-Base interactions energy: -61.389 where: short stacking energy: -43.015 Base-Backbone interact. energy: -0.369 local terms energy: -66.833516 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -0.961 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: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -427.785160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.785160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.785160 (E_RNA) where: Base-Base interactions energy: -305.441 where: short stacking energy: -123.977 Base-Backbone interact. energy: 0.185 local terms energy: -122.808624 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -388.562648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.562648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.562648 (E_RNA) where: Base-Base interactions energy: -280.820 where: short stacking energy: -97.500 Base-Backbone interact. energy: -0.388 local terms energy: -107.545400 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -360.220370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.220370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.220370 (E_RNA) where: Base-Base interactions energy: -264.334 where: short stacking energy: -97.578 Base-Backbone interact. energy: -1.836 local terms energy: -94.051153 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -331.517942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.517942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.517942 (E_RNA) where: Base-Base interactions energy: -230.670 where: short stacking energy: -100.321 Base-Backbone interact. energy: -0.475 local terms energy: -100.372456 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -22.584 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: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -250.131528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.131528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.131528 (E_RNA) where: Base-Base interactions energy: -150.130 where: short stacking energy: -78.981 Base-Backbone interact. energy: -0.334 local terms energy: -100.633018 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -17.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -244.011568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.011568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.011568 (E_RNA) where: Base-Base interactions energy: -152.171 where: short stacking energy: -61.884 Base-Backbone interact. energy: -0.415 local terms energy: -91.425829 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -9.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -234.988793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.988793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.988793 (E_RNA) where: Base-Base interactions energy: -149.473 where: short stacking energy: -71.032 Base-Backbone interact. energy: -0.445 local terms energy: -85.071206 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -177.173683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.173683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.173683 (E_RNA) where: Base-Base interactions energy: -99.431 where: short stacking energy: -40.212 Base-Backbone interact. energy: -0.832 local terms energy: -76.910598 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: 3.775 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: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -215.312975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.312975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.312975 (E_RNA) where: Base-Base interactions energy: -128.503 where: short stacking energy: -62.405 Base-Backbone interact. energy: -0.147 local terms energy: -86.663022 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -119.071650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.071650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.071650 (E_RNA) where: Base-Base interactions energy: -51.741 where: short stacking energy: -34.625 Base-Backbone interact. energy: -0.028 local terms energy: -67.303303 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: 2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -421.094088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.094088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.094088 (E_RNA) where: Base-Base interactions energy: -292.974 where: short stacking energy: -107.833 Base-Backbone interact. energy: -0.986 local terms energy: -128.723993 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -412.374690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.374690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.374690 (E_RNA) where: Base-Base interactions energy: -293.846 where: short stacking energy: -105.722 Base-Backbone interact. energy: -1.439 local terms energy: -117.614095 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -365.865418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.865418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.865418 (E_RNA) where: Base-Base interactions energy: -257.811 where: short stacking energy: -98.289 Base-Backbone interact. energy: 0.237 local terms energy: -108.291708 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -14.320 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: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -321.320062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.320062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.320062 (E_RNA) where: Base-Base interactions energy: -220.185 where: short stacking energy: -77.671 Base-Backbone interact. energy: -0.506 local terms energy: -100.628189 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -254.212175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.212175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.212175 (E_RNA) where: Base-Base interactions energy: -158.486 where: short stacking energy: -71.285 Base-Backbone interact. energy: -0.504 local terms energy: -95.982780 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -253.096864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.096864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.096864 (E_RNA) where: Base-Base interactions energy: -151.507 where: short stacking energy: -70.775 Base-Backbone interact. energy: -0.963 local terms energy: -100.626815 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -190.870168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.870168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.870168 (E_RNA) where: Base-Base interactions energy: -100.905 where: short stacking energy: -55.536 Base-Backbone interact. energy: -1.298 local terms energy: -88.667361 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -227.748290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.748290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.748290 (E_RNA) where: Base-Base interactions energy: -141.524 where: short stacking energy: -68.335 Base-Backbone interact. energy: -0.179 local terms energy: -86.045039 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -8.155 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: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -173.653159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.653159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.653159 (E_RNA) where: Base-Base interactions energy: -103.623 where: short stacking energy: -47.919 Base-Backbone interact. energy: -0.565 local terms energy: -69.465945 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: 2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -119.711548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.711548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.711548 (E_RNA) where: Base-Base interactions energy: -45.060 where: short stacking energy: -44.711 Base-Backbone interact. energy: -0.188 local terms energy: -75.990610 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -418.989543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.989543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.989543 (E_RNA) where: Base-Base interactions energy: -289.314 where: short stacking energy: -112.432 Base-Backbone interact. energy: -0.714 local terms energy: -129.471338 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -406.319041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.319041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.319041 (E_RNA) where: Base-Base interactions energy: -288.027 where: short stacking energy: -107.386 Base-Backbone interact. energy: -0.503 local terms energy: -118.503479 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -352.320515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.320515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.320515 (E_RNA) where: Base-Base interactions energy: -250.425 where: short stacking energy: -91.403 Base-Backbone interact. energy: -0.025 local terms energy: -101.870937 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -17.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -325.709533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.709533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.709533 (E_RNA) where: Base-Base interactions energy: -217.858 where: short stacking energy: -93.418 Base-Backbone interact. energy: -0.244 local terms energy: -107.686824 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -254.796825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.796825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.796825 (E_RNA) where: Base-Base interactions energy: -163.816 where: short stacking energy: -67.545 Base-Backbone interact. energy: -1.315 local terms energy: -89.665656 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -19.785 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: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -257.014588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.014588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.014588 (E_RNA) where: Base-Base interactions energy: -154.217 where: short stacking energy: -82.527 Base-Backbone interact. energy: -0.125 local terms energy: -102.672090 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -214.772677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.772677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.772677 (E_RNA) where: Base-Base interactions energy: -124.668 where: short stacking energy: -75.979 Base-Backbone interact. energy: -1.072 local terms energy: -89.032332 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -243.209283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.209283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.209283 (E_RNA) where: Base-Base interactions energy: -150.255 where: short stacking energy: -76.936 Base-Backbone interact. energy: -0.982 local terms energy: -91.972433 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -168.564315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.564315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.564315 (E_RNA) where: Base-Base interactions energy: -85.571 where: short stacking energy: -38.688 Base-Backbone interact. energy: -0.346 local terms energy: -84.164852 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: 3.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -130.643807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.643807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.643807 (E_RNA) where: Base-Base interactions energy: -55.232 where: short stacking energy: -49.438 Base-Backbone interact. energy: 0.860 local terms energy: -76.271795 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -3.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -426.984976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.984976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.984976 (E_RNA) where: Base-Base interactions energy: -300.877 where: short stacking energy: -116.947 Base-Backbone interact. energy: -0.138 local terms energy: -128.886081 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.916 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -416.676448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.676448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.676448 (E_RNA) where: Base-Base interactions energy: -294.989 where: short stacking energy: -112.276 Base-Backbone interact. energy: -0.678 local terms energy: -121.009428 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -347.459937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.459937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.459937 (E_RNA) where: Base-Base interactions energy: -246.831 where: short stacking energy: -97.009 Base-Backbone interact. energy: 0.036 local terms energy: -100.665388 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -319.672412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.672412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.672412 (E_RNA) where: Base-Base interactions energy: -223.279 where: short stacking energy: -85.382 Base-Backbone interact. energy: 0.035 local terms energy: -100.677383 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -16.862 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: 4.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -251.404228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.404228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.404228 (E_RNA) where: Base-Base interactions energy: -152.853 where: short stacking energy: -77.698 Base-Backbone interact. energy: -0.069 local terms energy: -98.481663 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -251.503796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.503796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.503796 (E_RNA) where: Base-Base interactions energy: -164.113 where: short stacking energy: -70.699 Base-Backbone interact. energy: 0.709 local terms energy: -88.099988 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -230.138704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.138704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.138704 (E_RNA) where: Base-Base interactions energy: -143.025 where: short stacking energy: -64.253 Base-Backbone interact. energy: -0.789 local terms energy: -86.324185 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -10.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -215.593134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.593134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.593134 (E_RNA) where: Base-Base interactions energy: -123.796 where: short stacking energy: -59.899 Base-Backbone interact. energy: 0.917 local terms energy: -94.523958 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -9.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -179.780541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.780541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.780541 (E_RNA) where: Base-Base interactions energy: -98.891 where: short stacking energy: -54.242 Base-Backbone interact. energy: 1.227 local terms energy: -82.116646 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -118.963582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.963582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.963582 (E_RNA) where: Base-Base interactions energy: -38.947 where: short stacking energy: -37.675 Base-Backbone interact. energy: 0.993 local terms energy: -81.055995 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -5.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -427.890396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.890396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.890396 (E_RNA) where: Base-Base interactions energy: -297.161 where: short stacking energy: -115.413 Base-Backbone interact. energy: 0.331 local terms energy: -131.706445 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -402.686335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.686335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.686335 (E_RNA) where: Base-Base interactions energy: -286.946 where: short stacking energy: -103.100 Base-Backbone interact. energy: 1.246 local terms energy: -118.578680 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -26.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -357.312303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.312303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.312303 (E_RNA) where: Base-Base interactions energy: -239.414 where: short stacking energy: -112.469 Base-Backbone interact. energy: -0.581 local terms energy: -117.317259 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -27.384 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: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -316.001966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.001966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.001966 (E_RNA) where: Base-Base interactions energy: -215.432 where: short stacking energy: -91.655 Base-Backbone interact. energy: -0.229 local terms energy: -100.340791 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -14.048 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: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -262.449731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.449731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.449731 (E_RNA) where: Base-Base interactions energy: -156.788 where: short stacking energy: -81.602 Base-Backbone interact. energy: -0.261 local terms energy: -105.400232 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -14.308 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: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -253.735052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.735052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.735052 (E_RNA) where: Base-Base interactions energy: -157.164 where: short stacking energy: -65.004 Base-Backbone interact. energy: -0.770 local terms energy: -95.800454 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -194.465892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.465892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.465892 (E_RNA) where: Base-Base interactions energy: -113.223 where: short stacking energy: -51.752 Base-Backbone interact. energy: -1.136 local terms energy: -80.909396 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -189.408398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.408398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.408398 (E_RNA) where: Base-Base interactions energy: -113.326 where: short stacking energy: -44.603 Base-Backbone interact. energy: 0.628 local terms energy: -76.709653 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -1.714 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: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -206.620544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.620544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.620544 (E_RNA) where: Base-Base interactions energy: -139.261 where: short stacking energy: -56.744 Base-Backbone interact. energy: -0.110 local terms energy: -67.249690 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -2.994 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: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -118.265017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.265017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.265017 (E_RNA) where: Base-Base interactions energy: -38.949 where: short stacking energy: -27.013 Base-Backbone interact. energy: 0.401 local terms energy: -79.717051 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -428.624188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.624188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.624188 (E_RNA) where: Base-Base interactions energy: -302.499 where: short stacking energy: -107.934 Base-Backbone interact. energy: -0.252 local terms energy: -125.960228 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -413.048144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.048144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.048144 (E_RNA) where: Base-Base interactions energy: -294.600 where: short stacking energy: -109.855 Base-Backbone interact. energy: -0.321 local terms energy: -118.268113 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -363.275711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.275711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.275711 (E_RNA) where: Base-Base interactions energy: -243.594 where: short stacking energy: -107.123 Base-Backbone interact. energy: 0.467 local terms energy: -120.149287 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -321.564088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.564088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.564088 (E_RNA) where: Base-Base interactions energy: -215.524 where: short stacking energy: -79.170 Base-Backbone interact. energy: -1.089 local terms energy: -107.007997 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -263.301928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.301928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.301928 (E_RNA) where: Base-Base interactions energy: -158.101 where: short stacking energy: -73.851 Base-Backbone interact. energy: -0.416 local terms energy: -105.831317 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -245.029754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.029754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.029754 (E_RNA) where: Base-Base interactions energy: -148.142 where: short stacking energy: -68.986 Base-Backbone interact. energy: -0.424 local terms energy: -96.464611 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -9.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -217.598257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.598257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.598257 (E_RNA) where: Base-Base interactions energy: -140.380 where: short stacking energy: -58.114 Base-Backbone interact. energy: -0.848 local terms energy: -76.370539 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -252.252070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.252070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.252070 (E_RNA) where: Base-Base interactions energy: -152.761 where: short stacking energy: -78.834 Base-Backbone interact. energy: -0.921 local terms energy: -98.569799 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -110.176976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.176976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.176976 (E_RNA) where: Base-Base interactions energy: -38.668 where: short stacking energy: -28.514 Base-Backbone interact. energy: 1.990 local terms energy: -73.498439 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: 1.952 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: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -197.140411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.140411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.140411 (E_RNA) where: Base-Base interactions energy: -114.162 where: short stacking energy: -59.638 Base-Backbone interact. energy: -0.507 local terms energy: -82.471104 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -10.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -410.696935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.696935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.696935 (E_RNA) where: Base-Base interactions energy: -282.361 where: short stacking energy: -114.625 Base-Backbone interact. energy: -0.348 local terms energy: -128.341729 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -395.420543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.420543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.420543 (E_RNA) where: Base-Base interactions energy: -285.336 where: short stacking energy: -104.792 Base-Backbone interact. energy: -0.291 local terms energy: -109.793478 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -338.523177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.523177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.523177 (E_RNA) where: Base-Base interactions energy: -228.982 where: short stacking energy: -105.115 Base-Backbone interact. energy: -0.988 local terms energy: -108.554010 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -323.912635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.912635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.912635 (E_RNA) where: Base-Base interactions energy: -218.421 where: short stacking energy: -82.442 Base-Backbone interact. energy: -1.154 local terms energy: -104.612618 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -11.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -248.798235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.798235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.798235 (E_RNA) where: Base-Base interactions energy: -148.859 where: short stacking energy: -70.569 Base-Backbone interact. energy: -1.015 local terms energy: -98.924801 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -212.124510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.124510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.124510 (E_RNA) where: Base-Base interactions energy: -130.691 where: short stacking energy: -71.229 Base-Backbone interact. energy: -0.156 local terms energy: -81.277669 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -12.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -260.523101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.523101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.523101 (E_RNA) where: Base-Base interactions energy: -171.148 where: short stacking energy: -71.182 Base-Backbone interact. energy: -0.817 local terms energy: -88.558636 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -11.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -202.976888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.976888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.976888 (E_RNA) where: Base-Base interactions energy: -124.028 where: short stacking energy: -54.406 Base-Backbone interact. energy: -0.322 local terms energy: -78.626913 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -128.259354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.259354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.259354 (E_RNA) where: Base-Base interactions energy: -44.601 where: short stacking energy: -37.867 Base-Backbone interact. energy: -0.146 local terms energy: -83.512504 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -210.142443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.142443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.142443 (E_RNA) where: Base-Base interactions energy: -129.142 where: short stacking energy: -59.241 Base-Backbone interact. energy: 0.881 local terms energy: -81.881391 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -9.463 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) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 22962586 moves confirmed later: 26481748 all moves confirmed: 49444334 percent of confirmed moves: 6.180542 current total energy: -361.356224 recalc. total energy: -361.356224 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 19344265 moves confirmed later: 21529019 all moves confirmed: 40873284 percent of confirmed moves: 5.109160 current total energy: -367.547177 recalc. total energy: -367.547177 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 31686997 moves confirmed later: 38245104 all moves confirmed: 69932101 percent of confirmed moves: 8.741513 current total energy: -275.141291 recalc. total energy: -275.141291 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 31073260 moves confirmed later: 37461296 all moves confirmed: 68534556 percent of confirmed moves: 8.566819 current total energy: -246.470336 recalc. total energy: -246.470336 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 36617789 moves confirmed later: 44850790 all moves confirmed: 81468579 percent of confirmed moves: 10.183572 current total energy: -223.455051 recalc. total energy: -223.455051 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 33338994 moves confirmed later: 40515027 all moves confirmed: 73854021 percent of confirmed moves: 9.231753 current total energy: -155.328560 recalc. total energy: -155.328560 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 40184022 moves confirmed later: 49524670 all moves confirmed: 89708692 percent of confirmed moves: 11.213586 current total energy: -167.583681 recalc. total energy: -167.583681 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 33562943 moves confirmed later: 40628992 all moves confirmed: 74191935 percent of confirmed moves: 9.273992 current total energy: -139.919225 recalc. total energy: -139.919225 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 24850471 moves confirmed later: 28760253 all moves confirmed: 53610724 percent of confirmed moves: 6.701340 current total energy: -177.220551 recalc. total energy: -177.220551 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 32802850 moves confirmed later: 39694072 all moves confirmed: 72496922 percent of confirmed moves: 9.062115 current total energy: -79.964727 recalc. total energy: -79.964727 out arg RESULTS//1/prova-1ced1d84_01 Time of doing 8000000 iterations: 5632.615 seconds